(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C15H14N4OS — CID 118980596

IUPAC(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C15H14N4OS/c16-10-19-7-6-12(9-19)14(20)18-15-17-8-13(21-15)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9H2,(H,17,18,20)/t12-/m0/s1
InChIKeyDPOQOSJMDTZFOR-LBPRGKRZSA-N
MW298.37 g/mol
LogP2.55
Rot. Bonds3

About (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 118980596) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID118980596
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C15H14N4OS/c16-10-19-7-6-12(9-19)14(20)18-15-17-8-13(21-15)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9H2,(H,17,18,20)/t12-/m0/s1
InChIKeyDPOQOSJMDTZFOR-LBPRGKRZSA-N
XLogP2.55
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[5-[4-(Methylthio)phenyl]-2-thiazolyl]-4-piperidinecarboxamide
CID 46907676
1-Methyl-N-(5-phenylthiazol-2-yl)piperidine-4-carboxamide
CID 131953480
N-(5-((4-phenylpiperidin-1-yl)methyl)thiazol-2-yl)acetamide
CID 778225
N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2083675
N-[5-(3-methylbenzyl)-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 4673983
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 6461926
3-[5-[(4-Fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-1,3-thiazolidin-4-one
CID 3157016
N-(5-cyclobutylthiazol-2-yl)-2-phenylacetamide
CID 9921612
2-phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide
CID 16760027
N-(5-Ethylthiazol-2-yl)-2-phenylacetamide
CID 44396065
1-[5-(3-Pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907702
1-[5-(4-Methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907733

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 118980596) is (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1.
What is the InChIKey of (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is DPOQOSJMDTZFOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N4OS/c16-10-19-7-6-12(9-19)14(20)18-15-17-8-13(21-15)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9H2,(H,17,18,20)/t12-/m0/s1.
What are the key properties of (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).