(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one

C22H24N4O4 — CID 144891690

IUPAC(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C14H11NO2.C8H13N3O2/c1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)15-14(16)17-13;9-2-4-11-8(12)7-6-10-3-1-5-13-7/h2-8H,1H3,(H,15,16);7,10H,1,3-6H2,(H,11,12)/t;7-/m.0/s1
InChIKeyJTSGBRNEAXRYNB-ZLTKDMPESA-N
MW408.46 g/mol
LogP2.10
Rot. Bonds3

About (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one

(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one (PubChem CID 144891690) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one
PubChem CID144891690
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C14H11NO2.C8H13N3O2/c1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)15-14(16)17-13;9-2-4-11-8(12)7-6-10-3-1-5-13-7/h2-8H,1H3,(H,15,16);7,10H,1,3-6H2,(H,11,12)/t;7-/m.0/s1
InChIKeyJTSGBRNEAXRYNB-ZLTKDMPESA-N
XLogP2.10
TPSA120.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane
CID 177200695
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-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253827
(2S)-N-[(1S)-1-cyano-2-[4-[3-(2-methoxyethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253879
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide;hydrate
CID 169494456
(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-[(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
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
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-[(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-[2-oxo-3-(1,2,2-trifluoroethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175436505
(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175075829

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one (CID 144891690) is (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one is Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is JTSGBRNEAXRYNB-ZLTKDMPESA-N. The full InChI is InChI=1S/C14H11NO2.C8H13N3O2/c1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)15-14(16)17-13;9-2-4-11-8(12)7-6-10-3-1-5-13-7/h2-8H,1H3,(H,15,16);7,10H,1,3-6H2,(H,11,12)/t;7-/m.0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one?
(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 408.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;5-(4-methylphenyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 144891690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).