(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C17H14N4OS — CID 118981108

IUPAC(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1
InChIKeyICEKJWVSDFOADH-AWEZNQCLSA-N
MW322.39 g/mol
LogP2.53
Rot. Bonds3

About (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118981108) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118981108
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1
InChIKeyICEKJWVSDFOADH-AWEZNQCLSA-N
XLogP2.53
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118981108) is (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1.
What is the InChIKey of (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is ICEKJWVSDFOADH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-2-12-3-5-13(6-4-12)15-9-19-17(23-15)20-16(22)14-7-8-21(10-14)11-18/h1,3-6,9,14H,7-8,10H2,(H,19,20,22)/t14-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 2.53, 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-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118981108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).