12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

C100H99N25O10S12 — CID 157208456

IUPAC12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.CN(C)C(=O)c1cc2c(s1)CSc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C22H23N5OS2.C20H20N6O3S3.C20H19N5O2S2.C20H20N4OS2.C18H17N5O3S3/c1-13-7-14(2)9-15(8-13)25-22-24-11-18-20(26-22)16-10-17(30-19(16)12-29-18)21(28)27-5-3-23-4-6-27;21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26;1-11(26)22-12-5-4-6-13(7-12)23-20-21-9-16-18(24-20)14-8-15(19(27)25(2)3)29-17(14)10-28-16;1-11-5-12(2)7-13(6-11)22-20-21-9-16-18(23-20)14-8-15(19(25)24(3)4)27-17(14)10-26-16;1-23(2)17(24)13-7-12-15(28-13)9-27-14-8-20-18(22-16(12)14)21-10-4-3-5-11(6-10)29(19,25)26/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25);4-9H,10H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10H2,1-4H3,(H,21,22,23);3-8H,9H2,1-2H3,(H2,19,25,26)(H,20,21,22)
InChIKeyARPVMZPCBPOIGW-UHFFFAOYSA-N
MW2195.86 g/mol
LogP18.46
Rot. Bonds18

About 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide

12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (PubChem CID 157208456) has the molecular formula C100H99N25O10S12 and a molecular weight of 2195.86 g/mol. Its IUPAC name is 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
PubChem CID157208456
Molecular FormulaC100H99N25O10S12
Molecular Weight2195.86 g/mol
Exact Mass2193.47
IUPAC Name12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
SMILESCC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.CN(C)C(=O)c1cc2c(s1)CSc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C22H23N5OS2.C20H20N6O3S3.C20H19N5O2S2.C20H20N4OS2.C18H17N5O3S3/c1-13-7-14(2)9-15(8-13)25-22-24-11-18-20(26-22)16-10-17(30-19(16)12-29-18)21(28)27-5-3-23-4-6-27;21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26;1-11(26)22-12-5-4-6-13(7-12)23-20-21-9-16-18(24-20)14-8-15(19(27)25(2)3)29-17(14)10-28-16;1-11-5-12(2)7-13(6-11)22-20-21-9-16-18(23-20)14-8-15(19(25)24(3)4)27-17(14)10-26-16;1-23(2)17(24)13-7-12-15(28-13)9-27-14-8-20-18(22-16(12)14)21-10-4-3-5-11(6-10)29(19,25)26/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25);4-9H,10H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10H2,1-4H3,(H,21,22,23);3-8H,9H2,1-2H3,(H2,19,25,26)(H,20,21,22)
InChIKeyARPVMZPCBPOIGW-UHFFFAOYSA-N
XLogP18.46
TPSA464.08 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds18
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002195.86
LogP ≤ 518.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(4-Acetylpiperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 11504690
3-[[4-(Piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide
CID 59262776
(3-Aminopyrrolidin-1-yl)-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]methanone;[2-(benzylamino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-[3-(2-chlorothiophen-3-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(4-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 157183207
3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-(3,5-dimethylphenyl)-2-(morpholin-4-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine;3-[[2-(morpholin-4-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-(morpholin-4-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one;1-[3-[[2-(piperazin-1-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]propan-2-one
CID 157274367
N-benzyl-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide;N-(2-hydroxyethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide;N-[1-(hydroxymethyl)cyclopentyl]-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide;N-(2-methoxyethyl)-2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carboxamide;4-[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazoline-8-carbonyl]piperazin-2-one;[2-(3-methylsulfonylanilino)thieno[2,3-h]quinazolin-8-yl]-pyrrolidin-1-ylmethanone
CID 157292780
(3-aminopyrrolidin-1-yl)-[2-(3-fluoroanilino)thieno[2,3-h]quinazolin-8-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(2-methylanilino)thieno[2,3-h]quinazolin-8-yl]methanone;(3-aminopyrrolidin-1-yl)-[2-(3-phenylanilino)thieno[2,3-h]quinazolin-8-yl]methanone;3-(2-methoxyethylamino)-N-[3-[[8-(morpholine-4-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propanamide
CID 157315252
3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]benzenesulfonamide;N-[3-[[2-[(4-acetylpiperazin-1-yl)methyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl]amino]phenyl]acetamide;1-[4-[[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]methyl]piperazin-1-yl]ethanone
CID 157342383
3-[[2-[(dimethylamino)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide;1-[3-[[2-[(dimethylamino)methyl]-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]phenyl]propan-2-one;2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-amine;N-(3,5-dimethylphenyl)-2-(piperazin-1-ylmethyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-amine;3-[[2-(piperazin-1-ylmethyl)-4,5-dihydro-[1,3]thiazolo[5,4-h]quinazolin-8-yl]amino]benzenesulfonamide
CID 157382496
[2-[3-(4-Methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;[2-(3-morpholin-4-ylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone;piperazin-1-yl-[2-(3-piperazin-1-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 157398666
N-(3,5-dimethylphenyl)thieno[2,3-h]quinazolin-2-amine;3-(5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-ylamino)benzenesulfonamide;3-(thieno[2,3-h]quinazolin-2-ylamino)benzenesulfonamide;N-[3-(thieno[2,3-h]quinazolin-2-ylamino)phenyl]acetamide;3-N-thieno[2,3-h]quinazolin-2-ylbenzene-1,3-diamine
CID 157410741
N-(3-aminopropyl)-2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carboxamide;tert-butyl N-methyl-N-[2-[[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]amino]ethyl]carbamate;N-[2-(dimethylamino)ethyl]-2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carboxamide;N-[2-(methylamino)ethyl]-2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carboxamide;3-[[8-(4-methylpiperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfonamide
CID 157460952
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone;[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]methanone;2-(3-tert-butylanilino)-N-(piperidin-4-ylmethyl)thieno[2,3-h]quinazoline-8-carboxamide;2-(3-tert-butylanilino)-N-(pyrrolidin-3-ylmethyl)thieno[2,3-h]quinazoline-8-carboxamide;[2-(3-tert-butylanilino)thieno[2,3-h]quinazolin-8-yl]-(1,4-diazepan-1-yl)methanone
CID 157516502

Frequently Asked Questions

What is the IUPAC name of 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The IUPAC name of 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide (CID 157208456) is 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide.
What is the SMILES notation for 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The canonical SMILES for 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide is CC(=O)Nc1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.CN(C)C(=O)c1cc2c(s1)CSc1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1-2.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N(C)C)sc2CS3)c1.Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.NS(=O)(=O)c1cccc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.
What is the InChIKey of 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
The InChIKey is ARPVMZPCBPOIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2.C20H20N6O3S3.C20H19N5O2S2.C20H20N4OS2.C18H17N5O3S3/c1-13-7-14(2)9-15(8-13)25-22-24-11-18-20(26-22)16-10-17(30-19(16)12-29-18)21(28)27-5-3-23-4-6-27;21-32(28,29)13-3-1-2-12(8-13)24-20-23-10-16-18(25-20)14-9-15(31-17(14)11-30-16)19(27)26-6-4-22-5-7-26;1-11(26)22-12-5-4-6-13(7-12)23-20-21-9-16-18(24-20)14-8-15(19(27)25(2)3)29-17(14)10-28-16;1-11-5-12(2)7-13(6-11)22-20-21-9-16-18(23-20)14-8-15(19(25)24(3)4)27-17(14)10-26-16;1-23(2)17(24)13-7-12-15(28-13)9-27-14-8-20-18(22-16(12)14)21-10-4-3-5-11(6-10)29(19,25)26/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26);1-3,8-10,22H,4-7,11H2,(H2,21,28,29)(H,23,24,25);4-9H,10H2,1-3H3,(H,22,26)(H,21,23,24);5-9H,10H2,1-4H3,(H,21,22,23);3-8H,9H2,1-2H3,(H2,19,25,26)(H,20,21,22).
What are the key properties of 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide?
12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide has a molecular weight of 2195.86 g/mol, XLogP of 18.46, 18 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-acetamidoanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;12-(3,5-dimethylanilino)-N,N-dimethyl-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;[12-(3,5-dimethylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-4-yl]-piperazin-1-ylmethanone;N,N-dimethyl-12-(3-sulfamoylanilino)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaene-4-carboxamide;3-[[4-(piperazine-1-carbonyl)-5,8-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl]amino]benzenesulfonamide is sourced from PubChem (CID 157208456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).