(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H24FN3O2S2 — CID 92749305

IUPAC(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O2S2/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyJZSWAGFUJGHARD-VWLOTQADSA-N
MW505.64 g/mol
LogP5.54
Rot. Bonds5

About (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749305) has the molecular formula C27H24FN3O2S2 and a molecular weight of 505.64 g/mol. Its IUPAC name is (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749305
Molecular FormulaC27H24FN3O2S2
Molecular Weight505.64 g/mol
Exact Mass505.13
IUPAC Name(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O2S2/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeyJZSWAGFUJGHARD-VWLOTQADSA-N
XLogP5.54
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749291
4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
(5R)-10-methyl-N-(3-methylbutyl)-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749064
4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 143131205
(5S)-4-(2,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749323
(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749301
(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749171
4-cyclopentyl-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 11719379
N-benzyl-4-(2-fluorophenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71219705
(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749154
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
(5S)-N-[(4-fluorophenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749305) is (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CSc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is JZSWAGFUJGHARD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN3O2S2/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).