1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one

C15H22N2OS — CID 97236506

IUPAC1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
SMILESC[C@@H](CCSc1ccccc1)N1CCNC(=O)CC1
InChIInChI=1S/C15H22N2OS/c1-13(17-10-7-15(18)16-9-11-17)8-12-19-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyGIOPGYMRSCOAPS-ZDUSSCGKSA-N
MW278.42 g/mol
LogP2.38
Rot. Bonds5

About 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one

1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one (PubChem CID 97236506) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
PubChem CID97236506
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
SMILESC[C@@H](CCSc1ccccc1)N1CCNC(=O)CC1
InChIInChI=1S/C15H22N2OS/c1-13(17-10-7-15(18)16-9-11-17)8-12-19-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)/t13-/m0/s1
InChIKeyGIOPGYMRSCOAPS-ZDUSSCGKSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one
CID 97236507
4-(5-oxo-1,4-diazepan-1-yl)pentanehydrazide
CID 63584443
[(3S)-1-[(2R)-4-phenylsulfanylbutan-2-yl]pyrrolidin-3-yl]methanol
CID 97237730
(2S)-2-(5-oxo-1,4-diazepan-1-yl)-N,2-diphenylacetamide
CID 94537942
1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 79205747
2-methyl-N-[[(3R)-1-[(2S)-4-phenylsulfanylbutan-2-yl]piperidin-3-yl]methyl]propanamide
CID 96542414
1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one
CID 55136222
N-[1-(4-phenylsulfanylbutan-2-yl)piperidin-3-yl]propanamide
CID 71850304
1-(2-amino-2-phenylethyl)-1,4-diazepan-5-one
CID 63771217
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one
CID 63003643
1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 167755010
1-(3-phenylbutyl)-1,4-diazepane-2,5-dione
CID 64969982

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one (CID 97236506) is 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one is C[C@@H](CCSc1ccccc1)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
The InChIKey is GIOPGYMRSCOAPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-13(17-10-7-15(18)16-9-11-17)8-12-19-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one?
1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one has a molecular weight of 278.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-phenylsulfanylbutan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 97236506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).