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

C26H31N3O4S — CID 92749000

IUPAC(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C26H31N3O4S/c1-4-33-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(2)26(23)34-17-22(30)29(24)16-18-10-12-19(32-3)13-11-18/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31)/t24-/m1/s1
InChIKeyRVVAUEVIVWCNHM-XMMPIXPASA-N
MW481.62 g/mol
LogP3.91
Rot. Bonds9

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

(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749000) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749000
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C26H31N3O4S/c1-4-33-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(2)26(23)34-17-22(30)29(24)16-18-10-12-19(32-3)13-11-18/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31)/t24-/m1/s1
InChIKeyRVVAUEVIVWCNHM-XMMPIXPASA-N
XLogP3.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-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

N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790981
N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 20942648
N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791084
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 143130826
N-(3-ethoxypropyl)-10-methyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219703
4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71172135
ethyl 4-[(5R)-5-(3-ethoxypropylcarbamoyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indol-4-yl]benzoate
CID 92749012
4-[2-(4-ethoxyphenyl)ethyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71172133
4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791091
(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749114
(5S)-4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749235
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)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749000) is (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCOCCCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is RVVAUEVIVWCNHM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-4-33-15-7-14-27-25(31)24-23-20-8-5-6-9-21(20)28(2)26(23)34-17-22(30)29(24)16-18-10-12-19(32-3)13-11-18/h5-6,8-13,24H,4,7,14-17H2,1-3H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).