(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide

C17H15N5OS — CID 135204796

IUPAC(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H15N5OS/c1-21(16(23)15-6-3-7-22(15)11-19)17-20-14(10-24-17)13-5-2-4-12(8-13)9-18/h2,4-5,8,10,15H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyLJALYPZMAKFPSM-HNNXBMFYSA-N
MW337.41 g/mol
LogP2.59
Rot. Bonds3

About (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 135204796) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID135204796
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2cccc(C#N)c2)cs1
InChIInChI=1S/C17H15N5OS/c1-21(16(23)15-6-3-7-22(15)11-19)17-20-14(10-24-17)13-5-2-4-12(8-13)9-18/h2,4-5,8,10,15H,3,6-7H2,1H3/t15-/m0/s1
InChIKeyLJALYPZMAKFPSM-HNNXBMFYSA-N
XLogP2.59
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Phenyl-1,3-thiazol-2-yl)-2-thioxo-4-imidazolidinone
CID 899465
4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
CID 137642813
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 4175212
[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67506840
N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 657870
(2R)-N-(cyanomethyl)-2-[3-[3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-4-methylpentanamide
CID 44415006
(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenyl-acetyl]-N-(4-phenylthiazol-2-yl)pyrrolidine-2-carboxamide
CID 71593701
(2S)-1-[(2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137631440
(2S)-1-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137631917
(2S)-1-[(2R)-2-(cyclohexylcarbamoylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137632360
(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137633996
(2S)-1-[(2R)-2-(diethylcarbamoylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 137639167

Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide (CID 135204796) is (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2cccc(C#N)c2)cs1.
What is the InChIKey of (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LJALYPZMAKFPSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-21(16(23)15-6-3-7-22(15)11-19)17-20-14(10-24-17)13-5-2-4-12(8-13)9-18/h2,4-5,8,10,15H,3,6-7H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyano-N-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135204796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).