N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen

C24H29N5OS — CID 143659239

IUPACN-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
SMILESCc1cccc(C2=Nc3cc(C(=O)NN4CCCCCC4)ccc3Sc3nc[nH]c32)c1.[H][H].[H][H]
InChIInChI=1S/C24H25N5OS.2H2/c1-16-7-6-8-17(13-16)21-22-24(26-15-25-22)31-20-10-9-18(14-19(20)27-21)23(30)28-29-11-4-2-3-5-12-29;;/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,26)(H,28,30);2*1H
InChIKeyQDDLMKMBSZWCPH-UHFFFAOYSA-N
MW435.60 g/mol
LogP5.36
Rot. Bonds3

About N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen

N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen (PubChem CID 143659239) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
PubChem CID143659239
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC NameN-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
SMILESCc1cccc(C2=Nc3cc(C(=O)NN4CCCCCC4)ccc3Sc3nc[nH]c32)c1.[H][H].[H][H]
InChIInChI=1S/C24H25N5OS.2H2/c1-16-7-6-8-17(13-16)21-22-24(26-15-25-22)31-20-10-9-18(14-19(20)27-21)23(30)28-29-11-4-2-3-5-12-29;;/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,26)(H,28,30);2*1H
InChIKeyQDDLMKMBSZWCPH-UHFFFAOYSA-N
XLogP5.36
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012184
N-piperidin-1-yl-3H-benzimidazole-5-carboxamide
CID 69436503
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189
4-cyclohexyl-N-piperidin-1-yl-[1,3]thiazolo[5,4-b][1,5]benzothiazepine-7-carboxamide
CID 25012507
3-fluoro-4-methyl-N-piperidin-1-ylbenzamide
CID 9083904
N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 159253335
3-hydroxy-4-methyl-N-piperidin-1-ylbenzamide
CID 115279771
3-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 872229
N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25011850

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen?
The IUPAC name of N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen (CID 143659239) is N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen?
The canonical SMILES for N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen is Cc1cccc(C2=Nc3cc(C(=O)NN4CCCCCC4)ccc3Sc3nc[nH]c32)c1.[H][H].[H][H].
What is the InChIKey of N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen?
The InChIKey is QDDLMKMBSZWCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS.2H2/c1-16-7-6-8-17(13-16)21-22-24(26-15-25-22)31-20-10-9-18(14-19(20)27-21)23(30)28-29-11-4-2-3-5-12-29;;/h6-10,13-15H,2-5,11-12H2,1H3,(H,25,26)(H,28,30);2*1H.
What are the key properties of N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen?
N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen has a molecular weight of 435.60 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen is sourced from PubChem (CID 143659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).