(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide

C21H25N3O2S — CID 97435617

IUPAC(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CSc2ccccc2NC(=O)N2CCC(=O)NC[C@@H]2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-7-9-17(10-8-15)14-27-19-6-4-3-5-18(19)23-21(26)24-12-11-20(25)22-13-16(24)2/h3-10,16H,11-14H2,1-2H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyFPCFOFJLBPYLMF-INIZCTEOSA-N
MW383.52 g/mol
LogP4.03
Rot. Bonds4

About (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide

(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 97435617) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID97435617
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CSc2ccccc2NC(=O)N2CCC(=O)NC[C@@H]2C)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-7-9-17(10-8-15)14-27-19-6-4-3-5-18(19)23-21(26)24-12-11-20(25)22-13-16(24)2/h3-10,16H,11-14H2,1-2H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyFPCFOFJLBPYLMF-INIZCTEOSA-N
XLogP4.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[3-[(2-methoxyacetyl)amino]-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 72891428
(4S)-4-amino-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]azepane-1-carboxamide
CID 125173543
2-methyl-5-oxo-N-[4-(2-pyridin-2-ylethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 118772558
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 45215907
(2S)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164718
(2R)-N-(8-chloroquinolin-5-yl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 125164719
4-methyl-N-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]piperazine-1-carboxamide
CID 22985671
(2R)-N-[4-(2-methoxyethylcarbamoyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 97443503
N-(2-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 55104624
N-(2-benzylsulfanylphenyl)-2-morpholin-4-ylacetamide
CID 9033759
1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
CID 168556340
N-(2-ethylsulfanylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 46763178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 97435617) is (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide is Cc1ccc(CSc2ccccc2NC(=O)N2CCC(=O)NC[C@@H]2C)cc1.
What is the InChIKey of (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is FPCFOFJLBPYLMF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-7-9-17(10-8-15)14-27-19-6-4-3-5-18(19)23-21(26)24-12-11-20(25)22-13-16(24)2/h3-10,16H,11-14H2,1-2H3,(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide?
(2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 97435617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).