(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C26H31N3O2S — CID 92749062

IUPAC(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C26H31N3O2S/c1-5-18-9-8-10-19(15-18)29-22(30)16-32-26-23(20-11-6-7-12-21(20)28(26)4)24(29)25(31)27-14-13-17(2)3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyZCRPUQIWWYOOLI-XMMPIXPASA-N
MW449.62 g/mol
LogP5.08
Rot. Bonds6

About (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749062) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749062
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1
InChIInChI=1S/C26H31N3O2S/c1-5-18-9-8-10-19(15-18)29-22(30)16-32-26-23(20-11-6-7-12-21(20)28(26)4)24(29)25(31)27-14-13-17(2)3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,27,31)/t24-/m1/s1
InChIKeyZCRPUQIWWYOOLI-XMMPIXPASA-N
XLogP5.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-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

(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749064
(5R)-4-(3,4-dimethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749086
(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749090
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749055
(5S)-4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749291
(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749154
(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749096
4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 143131205
(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749305
4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791037

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749062) is (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)c1.
What is the InChIKey of (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ZCRPUQIWWYOOLI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-5-18-9-8-10-19(15-18)29-22(30)16-32-26-23(20-11-6-7-12-21(20)28(26)4)24(29)25(31)27-14-13-17(2)3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(3-ethylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).