(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide

C17H18N4O2S — CID 98450390

IUPAC(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide
SMILESCSc1nccn1-c1cccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)c1
InChIInChI=1S/C17H18N4O2S/c1-11(2)20-16(23)14(10-18)15(22)12-5-4-6-13(9-12)21-8-7-19-17(21)24-3/h4-9,11,14H,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyAHJWFTUTMGOWCX-CQSZACIVSA-N
MW342.42 g/mol
LogP2.44
Rot. Bonds6

About (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide

(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide (PubChem CID 98450390) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide
PubChem CID98450390
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide
SMILESCSc1nccn1-c1cccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)c1
InChIInChI=1S/C17H18N4O2S/c1-11(2)20-16(23)14(10-18)15(22)12-5-4-6-13(9-12)21-8-7-19-17(21)24-3/h4-9,11,14H,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyAHJWFTUTMGOWCX-CQSZACIVSA-N
XLogP2.44
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide (CID 98450390) is (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide is CSc1nccn1-c1cccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide?
The InChIKey is AHJWFTUTMGOWCX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11(2)20-16(23)14(10-18)15(22)12-5-4-6-13(9-12)21-8-7-19-17(21)24-3/h4-9,11,14H,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide?
(2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 342.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-[3-(2-methylsulfanylimidazol-1-yl)phenyl]-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 98450390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).