(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide

C13H17N3O2S — CID 98347666

IUPAC(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@H](C#N)C(=O)c1scnc1C
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-15-13(18)10(7-14)11(17)12-9(2)16-8-19-12/h8,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyIVFKTDONVDTINC-SNVBAGLBSA-N
MW279.36 g/mol
LogP2.08
Rot. Bonds7

About (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide

(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide (PubChem CID 98347666) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide
PubChem CID98347666
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@H](C#N)C(=O)c1scnc1C
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-15-13(18)10(7-14)11(17)12-9(2)16-8-19-12/h8,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyIVFKTDONVDTINC-SNVBAGLBSA-N
XLogP2.08
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
N-(cyanomethyl)-4-methyl-N-propyl-1,3-thiazole-5-carboxamide
CID 61381686
N-hexyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84558309
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111150535
2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 62676725
3-(2-acetamido-1,3-thiazol-4-yl)-2-cyano-3-oxo-N-propylpropanamide
CID 60501119
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-(3-amino-2-hydroxy-3-oxopropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107260883
3-methyl-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 81064431
3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65215342
N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122144246

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide?
The IUPAC name of (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide (CID 98347666) is (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide is CCCCCNC(=O)[C@H](C#N)C(=O)c1scnc1C.
What is the InChIKey of (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide?
The InChIKey is IVFKTDONVDTINC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-4-5-6-15-13(18)10(7-14)11(17)12-9(2)16-8-19-12/h8,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide?
(2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide has a molecular weight of 279.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(4-methyl-1,3-thiazol-5-yl)-3-oxo-N-pentylpropanamide is sourced from PubChem (CID 98347666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).