(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H24ClN3O2S — CID 92749141

IUPAC(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)CS2
InChIInChI=1S/C27H24ClN3O2S/c1-30-22-14-8-6-12-20(22)24-25(26(33)29-15-18-9-3-2-4-10-18)31(23(32)17-34-27(24)30)16-19-11-5-7-13-21(19)28/h2-14,25H,15-17H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeySMCZHQFTZWOOQN-VWLOTQADSA-N
MW490.03 g/mol
LogP5.32
Rot. Bonds5

About (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749141) has the molecular formula C27H24ClN3O2S and a molecular weight of 490.03 g/mol. Its IUPAC name is (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749141
Molecular FormulaC27H24ClN3O2S
Molecular Weight490.03 g/mol
Exact Mass489.13
IUPAC Name(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)CS2
InChIInChI=1S/C27H24ClN3O2S/c1-30-22-14-8-6-12-20(22)24-25(26(33)29-15-18-9-3-2-4-10-18)31(23(32)17-34-27(24)30)16-19-11-5-7-13-21(19)28/h2-14,25H,15-17H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeySMCZHQFTZWOOQN-VWLOTQADSA-N
XLogP5.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749141) is (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1Cl)C(=O)CS2.
What is the InChIKey of (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is SMCZHQFTZWOOQN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24ClN3O2S/c1-30-22-14-8-6-12-20(22)24-25(26(33)29-15-18-9-3-2-4-10-18)31(23(32)17-34-27(24)30)16-19-11-5-7-13-21(19)28/h2-14,25H,15-17H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 490.03 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).