N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H30N4O3S — CID 143131029

IUPACN-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCCCNC(=O)C1c2c(n(C#N)c3ccccc23)SCC(=O)N1CCc1ccc(CCO)cc1
InChIInChI=1S/C27H30N4O3S/c1-2-3-14-29-26(34)25-24-21-6-4-5-7-22(21)31(18-28)27(24)35-17-23(33)30(25)15-12-19-8-10-20(11-9-19)13-16-32/h4-11,25,32H,2-3,12-17H2,1H3,(H,29,34)
InChIKeyZIYBXSYYOIZFJQ-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.64
Rot. Bonds9

About N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 143131029) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID143131029
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCCCCNC(=O)C1c2c(n(C#N)c3ccccc23)SCC(=O)N1CCc1ccc(CCO)cc1
InChIInChI=1S/C27H30N4O3S/c1-2-3-14-29-26(34)25-24-21-6-4-5-7-22(21)31(18-28)27(24)35-17-23(33)30(25)15-12-19-8-10-20(11-9-19)13-16-32/h4-11,25,32H,2-3,12-17H2,1H3,(H,29,34)
InChIKeyZIYBXSYYOIZFJQ-UHFFFAOYSA-N
XLogP3.64
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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
N-(3-ethoxypropyl)-4-(2-methoxyethyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791084
(5S)-10-methyl-N,4-bis(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749055
N-(3-ethoxypropyl)-10-methyl-4-[(4-methylphenyl)methyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790981
(5R)-N-(3-ethoxypropyl)-4-[(4-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749000
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
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)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 20942648
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297
N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300177
(5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749129

Frequently Asked Questions

What is the IUPAC name of N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 143131029) is N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CCCCNC(=O)C1c2c(n(C#N)c3ccccc23)SCC(=O)N1CCc1ccc(CCO)cc1.
What is the InChIKey of N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ZIYBXSYYOIZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-2-3-14-29-26(34)25-24-21-6-4-5-7-22(21)31(18-28)27(24)35-17-23(33)30(25)15-12-19-8-10-20(11-9-19)13-16-32/h4-11,25,32H,2-3,12-17H2,1H3,(H,29,34).
What are the key properties of N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-10-cyano-4-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 143131029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).