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

C25H28ClN3O2S — CID 92749090

IUPAC(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C25H28ClN3O2S/c1-15(2)11-12-27-24(31)23-22-18-7-5-6-8-20(18)28(4)25(22)32-14-21(30)29(23)17-10-9-16(3)19(26)13-17/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,27,31)/t23-/m1/s1
InChIKeyDYTUBIIJOMWJSK-HSZRJFAPSA-N
MW470.04 g/mol
LogP5.48
Rot. Bonds5

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

(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749090) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749090
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC Name(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1Cl
InChIInChI=1S/C25H28ClN3O2S/c1-15(2)11-12-27-24(31)23-22-18-7-5-6-8-20(18)28(4)25(22)32-14-21(30)29(23)17-10-9-16(3)19(26)13-17/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,27,31)/t23-/m1/s1
InChIKeyDYTUBIIJOMWJSK-HSZRJFAPSA-N
XLogP5.48
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (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) is (5R)-4-(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCCC(C)C)cc1Cl.
What is the InChIKey of (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is DYTUBIIJOMWJSK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-15(2)11-12-27-24(31)23-22-18-7-5-6-8-20(18)28(4)25(22)32-14-21(30)29(23)17-10-9-16(3)19(26)13-17/h5-10,13,15,23H,11-12,14H2,1-4H3,(H,27,31)/t23-/m1/s1.
What are the key properties of (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(3-chloro-4-methylphenyl)-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).