[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

C22H23N5OS2 — CID 59262707

IUPAC[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
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C22H23N5OS2/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/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26)
InChIKeyQEXOIGSNIAKFOB-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.22
Rot. Bonds3

About [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

[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 (PubChem CID 59262707) has the molecular formula C22H23N5OS2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59262707
Molecular FormulaC22H23N5OS2
Molecular Weight437.59 g/mol
Exact Mass437.13
IUPAC Name[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
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1
InChIInChI=1S/C22H23N5OS2/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/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26)
InChIKeyQEXOIGSNIAKFOB-UHFFFAOYSA-N
XLogP4.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[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]phenyl]sulfanium
CID 143037321
[4-amino-5-[1-(3,5-dimethylanilino)ethenyliminomethyl]-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
CID 173484202
[2-[3-(2-methoxyphenyl)anilino]-6-methyl-5,6-dihydrothieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 143037198
1-[4-[8-(3,5-dimethylanilino)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazoline-2-carbonyl]piperazin-1-yl]ethanone
CID 59262915
N-(3,5-dimethylphenyl)-2-(piperazin-1-ylmethyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 59262784
1-[3-[[8-(piperazine-1-carbonyl)thieno[2,3-h]quinazolin-2-yl]amino]phenyl]propan-2-one
CID 160610269
piperazin-1-yl-[2-(3-pyridin-3-ylanilino)thieno[2,3-h]quinazolin-8-yl]methanone
CID 59262756
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
[2-(3-benzylanilino)thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
CID 59262751
[5-(aminomethylidene)-4-imino-7H-thieno[2,3-c]thiopyran-2-yl]-piperazin-1-ylmethanone
CID 173484241
[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-piperazin-1-ylmethanone
CID 119403968
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
CID 118700827

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 59262707) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(C)cc(Nc2ncc3c(n2)-c2cc(C(=O)N4CCNCC4)sc2CS3)c1.
What is the InChIKey of [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?
The InChIKey is QEXOIGSNIAKFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS2/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/h7-11,23H,3-6,12H2,1-2H3,(H,24,25,26).
What are the key properties of [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?
[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 has a molecular weight of 437.59 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59262707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).