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

C24H33N3O2S — CID 92749096

IUPAC(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1C1CCCCC1
InChIInChI=1S/C24H33N3O2S/c1-16(2)13-14-25-23(29)22-21-18-11-7-8-12-19(18)26(3)24(21)30-15-20(28)27(22)17-9-5-4-6-10-17/h7-8,11-12,16-17,22H,4-6,9-10,13-15H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyPNYOWCBPZHRPPA-JOCHJYFZSA-N
MW427.61 g/mol
LogP4.65
Rot. Bonds5

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

(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749096) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749096
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)CCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1C1CCCCC1
InChIInChI=1S/C24H33N3O2S/c1-16(2)13-14-25-23(29)22-21-18-11-7-8-12-19(18)26(3)24(21)30-15-20(28)27(22)17-9-5-4-6-10-17/h7-8,11-12,16-17,22H,4-6,9-10,13-15H2,1-3H3,(H,25,29)/t22-/m1/s1
InChIKeyPNYOWCBPZHRPPA-JOCHJYFZSA-N
XLogP4.65
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749096) is (5R)-4-cyclohexyl-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-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CC(C)CCNC(=O)[C@H]1c2c(n(C)c3ccccc23)SCC(=O)N1C1CCCCC1.
What is the InChIKey of (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is PNYOWCBPZHRPPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16(2)13-14-25-23(29)22-21-18-11-7-8-12-19(18)26(3)24(21)30-15-20(28)27(22)17-9-5-4-6-10-17/h7-8,11-12,16-17,22H,4-6,9-10,13-15H2,1-3H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-cyclohexyl-10-methyl-N-(3-methylbutyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).