(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane

C28H38N4O6S — CID 177200695

IUPAC(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane
SMILESCSC.Cc1ccc(-c2ccc3oc(=O)n(CCOCCO)c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C18H19NO4.C8H13N3O2.C2H6S/c1-13-2-4-14(5-3-13)15-6-7-17-16(12-15)19(18(21)23-17)8-10-22-11-9-20;9-2-4-11-8(12)7-6-10-3-1-5-13-7;1-3-2/h2-7,12,20H,8-11H2,1H3;7,10H,1,3-6H2,(H,11,12);1-2H3/t;7-;/m.0./s1
InChIKeyDZRJVMPDGPATRP-IXSARBFQSA-N
MW558.70 g/mol
LogP2.56
Rot. Bonds8

About (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane

(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane (PubChem CID 177200695) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane
PubChem CID177200695
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Name(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane
SMILESCSC.Cc1ccc(-c2ccc3oc(=O)n(CCOCCO)c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1
InChIInChI=1S/C18H19NO4.C8H13N3O2.C2H6S/c1-13-2-4-14(5-3-13)15-6-7-17-16(12-15)19(18(21)23-17)8-10-22-11-9-20;9-2-4-11-8(12)7-6-10-3-1-5-13-7;1-3-2/h2-7,12,20H,8-11H2,1H3;7,10H,1,3-6H2,(H,11,12);1-2H3/t;7-;/m.0./s1
InChIKeyDZRJVMPDGPATRP-IXSARBFQSA-N
XLogP2.56
TPSA138.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane?
The IUPAC name of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane (CID 177200695) is (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane.
What is the SMILES notation for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane?
The canonical SMILES for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane is CSC.Cc1ccc(-c2ccc3oc(=O)n(CCOCCO)c3c2)cc1.N#CCNC(=O)[C@@H]1CNCCCO1.
What is the InChIKey of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane?
The InChIKey is DZRJVMPDGPATRP-IXSARBFQSA-N. The full InChI is InChI=1S/C18H19NO4.C8H13N3O2.C2H6S/c1-13-2-4-14(5-3-13)15-6-7-17-16(12-15)19(18(21)23-17)8-10-22-11-9-20;9-2-4-11-8(12)7-6-10-3-1-5-13-7;1-3-2/h2-7,12,20H,8-11H2,1H3;7,10H,1,3-6H2,(H,11,12);1-2H3/t;7-;/m.0./s1.
What are the key properties of (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane?
(2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane has a molecular weight of 558.70 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-1,4-oxazepane-2-carboxamide;3-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)-1,3-benzoxazol-2-one;methylsulfanylmethane is sourced from PubChem (CID 177200695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).