(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

C124H127N23O18S6 — CID 157089276

IUPAC(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESC=CC(=O)Cc1sc(N2CCCCC2)cc1NC(=O)c1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O.C=CC(=O)N1CC(C)(C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)N1C[C@@H](C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1C.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1OCCN(C)C
InChIInChI=1S/C26H26N4O4S.C26H28N4O3S2.C25H28N6O4S.C25H24N4O4S.C22H21N5O3S/c1-5-21(31)30-13-26(3,4)34-19-8-7-16(11-18(19)30)29-24(32)15-6-9-20-17(10-15)22-23(35-20)25(33)28-14(2)12-27-22;1-3-17(31)12-21-19(13-22(34-21)30-9-5-4-6-10-30)29-25(32)16-7-8-20-18(11-16)23-24(35-20)26(33)28-15(2)14-27-23;1-5-20(32)30-18-11-16(13-27-25(18)35-9-8-31(3)4)29-23(33)15-6-7-19-17(10-15)21-22(36-19)24(34)28-14(2)12-26-21;1-4-21(30)29-12-14(3)33-19-7-6-16(10-18(19)29)28-24(31)15-5-8-20-17(9-15)22-23(34-20)25(32)27-13(2)11-26-22;1-4-18(28)27-16-8-14(10-23-12(16)3)26-21(29)13-5-6-17-15(7-13)19-20(31-17)22(30)25-11(2)9-24-19/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,33)(H,29,32);3,7-8,11,13,15,27H,1,4-6,9-10,12,14H2,2H3,(H,28,33)(H,29,32);5-7,10-11,13-14,26H,1,8-9,12H2,2-4H3,(H,28,34)(H,29,33)(H,30,32);4-10,13-14,26H,1,11-12H2,2-3H3,(H,27,32)(H,28,31);4-8,10-11,24H,1,9H2,2-3H3,(H,25,30)(H,26,29)(H,27,28)/t14-;15-;14-;13-,14-;11-/m11111/s1
InChIKeyAELVOUCHQUDQMU-GEDCNEJISA-N
MW2419.92 g/mol
LogP20.11
Rot. Bonds24

About (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide

(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (PubChem CID 157089276) has the molecular formula C124H127N23O18S6 and a molecular weight of 2419.92 g/mol. Its IUPAC name is (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.

Molecular Properties

Compound Name(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
PubChem CID157089276
Molecular FormulaC124H127N23O18S6
Molecular Weight2419.92 g/mol
Exact Mass2417.81
IUPAC Name(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
SMILESC=CC(=O)Cc1sc(N2CCCCC2)cc1NC(=O)c1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O.C=CC(=O)N1CC(C)(C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)N1C[C@@H](C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1C.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1OCCN(C)C
InChIInChI=1S/C26H26N4O4S.C26H28N4O3S2.C25H28N6O4S.C25H24N4O4S.C22H21N5O3S/c1-5-21(31)30-13-26(3,4)34-19-8-7-16(11-18(19)30)29-24(32)15-6-9-20-17(10-15)22-23(35-20)25(33)28-14(2)12-27-22;1-3-17(31)12-21-19(13-22(34-21)30-9-5-4-6-10-30)29-25(32)16-7-8-20-18(11-16)23-24(35-20)26(33)28-15(2)14-27-23;1-5-20(32)30-18-11-16(13-27-25(18)35-9-8-31(3)4)29-23(33)15-6-7-19-17(10-15)21-22(36-19)24(34)28-14(2)12-26-21;1-4-21(30)29-12-14(3)33-19-7-6-16(10-18(19)29)28-24(31)15-5-8-20-17(9-15)22-23(34-20)25(32)27-13(2)11-26-22;1-4-18(28)27-16-8-14(10-23-12(16)3)26-21(29)13-5-6-17-15(7-13)19-20(31-17)22(30)25-11(2)9-24-19/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,33)(H,29,32);3,7-8,11,13,15,27H,1,4-6,9-10,12,14H2,2H3,(H,28,33)(H,29,32);5-7,10-11,13-14,26H,1,8-9,12H2,2-4H3,(H,28,34)(H,29,33)(H,30,32);4-10,13-14,26H,1,11-12H2,2-3H3,(H,27,32)(H,28,31);4-8,10-11,24H,1,9H2,2-3H3,(H,25,30)(H,26,29)(H,27,28)/t14-;15-;14-;13-,14-;11-/m11111/s1
InChIKeyAELVOUCHQUDQMU-GEDCNEJISA-N
XLogP20.11
TPSA526.99 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002419.92
LogP ≤ 520.11
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 118603824
(3R)-3-methyl-5-oxo-N-[(2R)-2-[2-[(3R)-5-oxo-9-[(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-7-yl)carbamoyl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-3-yl]ethyl]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 144715100
N-(1-ethenylsulfonylpiperidin-3-yl)-2'-[[(2S)-6-[[(3R)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carbonyl]amino]-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-5-oxospiro[2,4-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-3,1'-cyclopropane]-9-carboxamide
CID 144714911
3-methyl-5-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 123446592
N-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide
CID 123635876
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 96568872
N-[2-[2-(dimethylamino)ethoxy]-3-piperidin-1-ylquinoxalin-6-yl]-4-(4-methoxyphenyl)benzamide
CID 169275069
2-[2-(dimethylamino)ethoxy]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55728637
2-[2-(dimethylamino)ethoxy]-N-(2-methylpiperidin-3-yl)benzamide
CID 120576854
(15S)-5-[2-chloro-5-[[2-methoxyethyl(methyl)amino]methyl]pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
CID 142431435
N-[3-[2-(dimethylamino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 63005560
4-[2-(dimethylamino)ethoxy]-N-(5-fluoroisoquinolin-8-yl)benzamide
CID 171471690

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The IUPAC name of (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide (CID 157089276) is (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide.
What is the SMILES notation for (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The canonical SMILES for (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is C=CC(=O)Cc1sc(N2CCCCC2)cc1NC(=O)c1ccc2sc3c(c2c1)NC[C@@H](C)NC3=O.C=CC(=O)N1CC(C)(C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)N1C[C@@H](C)Oc2ccc(NC(=O)c3ccc4sc5c(c4c3)NC[C@@H](C)NC5=O)cc21.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1C.C=CC(=O)Nc1cc(NC(=O)c2ccc3sc4c(c3c2)NC[C@@H](C)NC4=O)cnc1OCCN(C)C.
What is the InChIKey of (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
The InChIKey is AELVOUCHQUDQMU-GEDCNEJISA-N. The full InChI is InChI=1S/C26H26N4O4S.C26H28N4O3S2.C25H28N6O4S.C25H24N4O4S.C22H21N5O3S/c1-5-21(31)30-13-26(3,4)34-19-8-7-16(11-18(19)30)29-24(32)15-6-9-20-17(10-15)22-23(35-20)25(33)28-14(2)12-27-22;1-3-17(31)12-21-19(13-22(34-21)30-9-5-4-6-10-30)29-25(32)16-7-8-20-18(11-16)23-24(35-20)26(33)28-15(2)14-27-23;1-5-20(32)30-18-11-16(13-27-25(18)35-9-8-31(3)4)29-23(33)15-6-7-19-17(10-15)21-22(36-19)24(34)28-14(2)12-26-21;1-4-21(30)29-12-14(3)33-19-7-6-16(10-18(19)29)28-24(31)15-5-8-20-17(9-15)22-23(34-20)25(32)27-13(2)11-26-22;1-4-18(28)27-16-8-14(10-23-12(16)3)26-21(29)13-5-6-17-15(7-13)19-20(31-17)22(30)25-11(2)9-24-19/h5-11,14,27H,1,12-13H2,2-4H3,(H,28,33)(H,29,32);3,7-8,11,13,15,27H,1,4-6,9-10,12,14H2,2H3,(H,28,33)(H,29,32);5-7,10-11,13-14,26H,1,8-9,12H2,2-4H3,(H,28,34)(H,29,33)(H,30,32);4-10,13-14,26H,1,11-12H2,2-3H3,(H,27,32)(H,28,31);4-8,10-11,24H,1,9H2,2-3H3,(H,25,30)(H,26,29)(H,27,28)/t14-;15-;14-;13-,14-;11-/m11111/s1.
What are the key properties of (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide?
(3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide has a molecular weight of 2419.92 g/mol, XLogP of 20.11, 24 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-[2-(dimethylamino)ethoxy]-5-(prop-2-enoylamino)-3-pyridinyl]-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-N-(2,2-dimethyl-4-prop-2-enoyl-3H-1,4-benzoxazin-6-yl)-3-methyl-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[6-methyl-5-(prop-2-enoylamino)-3-pyridinyl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-N-[(2R)-2-methyl-4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl]-5-oxo-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide;(3R)-3-methyl-5-oxo-N-[2-(2-oxobut-3-enyl)-5-piperidin-1-ylthiophen-3-yl]-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxamide is sourced from PubChem (CID 157089276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).