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

C16H13N5OS — CID 118980961

IUPAC1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1cccc(-c2cnc(NC(=O)C3CCN(C#N)C3)s2)c1
InChIInChI=1S/C16H13N5OS/c17-7-11-2-1-3-12(6-11)14-8-19-16(23-14)20-15(22)13-4-5-21(9-13)10-18/h1-3,6,8,13H,4-5,9H2,(H,19,20,22)
InChIKeyJGLPVWJSNSWFMS-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.42
Rot. Bonds3

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

1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118980961) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118980961
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1cccc(-c2cnc(NC(=O)C3CCN(C#N)C3)s2)c1
InChIInChI=1S/C16H13N5OS/c17-7-11-2-1-3-12(6-11)14-8-19-16(23-14)20-15(22)13-4-5-21(9-13)10-18/h1-3,6,8,13H,4-5,9H2,(H,19,20,22)
InChIKeyJGLPVWJSNSWFMS-UHFFFAOYSA-N
XLogP2.42
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118980961) is 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is N#Cc1cccc(-c2cnc(NC(=O)C3CCN(C#N)C3)s2)c1.
What is the InChIKey of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is JGLPVWJSNSWFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-7-11-2-1-3-12(6-11)14-8-19-16(23-14)20-15(22)13-4-5-21(9-13)10-18/h1-3,6,8,13H,4-5,9H2,(H,19,20,22).
What are the key properties of 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 323.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118980961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).