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

C16H16N4OS — CID 130345303

IUPAC1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H16N4OS/c1-19(15(21)13-7-8-20(10-13)11-17)16-18-9-14(22-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeyMFAAZNSVIYJHFB-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.58
Rot. Bonds3

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

1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 130345303) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID130345303
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C16H16N4OS/c1-19(15(21)13-7-8-20(10-13)11-17)16-18-9-14(22-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3
InChIKeyMFAAZNSVIYJHFB-UHFFFAOYSA-N
XLogP2.58
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 130345303) is 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is CN(C(=O)C1CCN(C#N)C1)c1ncc(-c2ccccc2)s1.
What is the InChIKey of 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is MFAAZNSVIYJHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-19(15(21)13-7-8-20(10-13)11-17)16-18-9-14(22-16)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10H2,1H3.
What are the key properties of 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-methyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 130345303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).