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

C17H18N4OS — CID 130345272

IUPAC1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H18N4OS/c1-2-21(16(22)14-8-9-20(11-14)12-18)17-19-10-15(23-17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11H2,1H3
InChIKeyBJFPYDXDRLTCRZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.97
Rot. Bonds4

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

1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 130345272) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID130345272
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C17H18N4OS/c1-2-21(16(22)14-8-9-20(11-14)12-18)17-19-10-15(23-17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11H2,1H3
InChIKeyBJFPYDXDRLTCRZ-UHFFFAOYSA-N
XLogP2.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 130345303
3-[methyl-(5-phenyl-1,3-thiazol-2-yl)amino]pyrrolidine-1-carbonitrile
CID 134400402
(3S)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 130345313
N-[(1-cyanopyrrolidin-3-yl)methyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 129246863
(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155329438
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 134418136
1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118981201
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 130345272) is 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is CCN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1.
What is the InChIKey of 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is BJFPYDXDRLTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-21(16(22)14-8-9-20(11-14)12-18)17-19-10-15(23-17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11H2,1H3.
What are the key properties of 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-ethyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 130345272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).