(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one

C15H20N2O2S — CID 94195535

IUPAC(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESCS[C@@H](C)C(=O)N1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-11(20-2)15(19)17-9-8-16-14(18)10-13(17)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyRFDHNTARSCEICO-WCQYABFASA-N
MW292.40 g/mol
LogP1.83
Rot. Bonds3

About (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one

(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 94195535) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID94195535
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
SMILESCS[C@@H](C)C(=O)N1CCNC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O2S/c1-11(20-2)15(19)17-9-8-16-14(18)10-13(17)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyRFDHNTARSCEICO-WCQYABFASA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
7-phenyl-1-(5-propan-2-yl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 86933702
5-oxo-7-phenyl-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 136579285
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
propan-2-yl 2,4-dimethyl-5-[(7R)-5-oxo-7-phenyl-1,4-diazepane-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94134250
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one (CID 94195535) is (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one is CS[C@@H](C)C(=O)N1CCNC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is RFDHNTARSCEICO-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11(20-2)15(19)17-9-8-16-14(18)10-13(17)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,18)/t11-,13+/m0/s1.
What are the key properties of (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one?
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 292.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 94195535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).