(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C22H25N3O2S — CID 175075829

IUPAC(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCSc1ccc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-20-9-7-18(8-10-20)17-5-3-16(4-6-17)13-19(14-23)25-22(26)21-15-24-11-2-12-27-21/h3-10,19,21,24H,2,11-13,15H2,1H3,(H,25,26)/t19?,21-/m0/s1
InChIKeySYXKGHVCTXLZBP-QWAKEFERSA-N
MW395.53 g/mol
LogP3.00
Rot. Bonds6

About (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide

(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 175075829) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID175075829
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
SMILESCSc1ccc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28-20-9-7-18(8-10-20)17-5-3-16(4-6-17)13-19(14-23)25-22(26)21-15-24-11-2-12-27-21/h3-10,19,21,24H,2,11-13,15H2,1H3,(H,25,26)/t19?,21-/m0/s1
InChIKeySYXKGHVCTXLZBP-QWAKEFERSA-N
XLogP3.00
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 175564473
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170029947
(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177200778
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 165048800
(2S)-N-[1-cyano-2-[4-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175079444
(2S)-N-[1-cyano-2-[4-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518190
N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 140758274
(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518177
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2,2-difluoroethyl)-7-fluoro-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253812
(2S)-N-[(1S)-1-cyano-2-[4-[3-[(2R)-2-hydroxypropyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170028452

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 175075829) is (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CSc1ccc(-c2ccc(CC(C#N)NC(=O)[C@@H]3CNCCCO3)cc2)cc1.
What is the InChIKey of (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is SYXKGHVCTXLZBP-QWAKEFERSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-28-20-9-7-18(8-10-20)17-5-3-16(4-6-17)13-19(14-23)25-22(26)21-15-24-11-2-12-27-21/h3-10,19,21,24H,2,11-13,15H2,1H3,(H,25,26)/t19?,21-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide?
(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 175075829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).