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

C18H16N6OS — CID 118981201

IUPAC1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CCC(C(=O)Nc2ncc(-c3cccc(-n4ccnc4)c3)s2)C1
InChIInChI=1S/C18H16N6OS/c19-11-23-6-4-14(10-23)17(25)22-18-21-9-16(26-18)13-2-1-3-15(8-13)24-7-5-20-12-24/h1-3,5,7-9,12,14H,4,6,10H2,(H,21,22,25)
InChIKeyGRBVYZNTYUZXDE-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.74
Rot. Bonds4

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

1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118981201) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID118981201
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESN#CN1CCC(C(=O)Nc2ncc(-c3cccc(-n4ccnc4)c3)s2)C1
InChIInChI=1S/C18H16N6OS/c19-11-23-6-4-14(10-23)17(25)22-18-21-9-16(26-18)13-2-1-3-15(8-13)24-7-5-20-12-24/h1-3,5,7-9,12,14H,4,6,10H2,(H,21,22,25)
InChIKeyGRBVYZNTYUZXDE-UHFFFAOYSA-N
XLogP2.74
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 118981201) is 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is N#CN1CCC(C(=O)Nc2ncc(-c3cccc(-n4ccnc4)c3)s2)C1.
What is the InChIKey of 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is GRBVYZNTYUZXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c19-11-23-6-4-14(10-23)17(25)22-18-21-9-16(26-18)13-2-1-3-15(8-13)24-7-5-20-12-24/h1-3,5,7-9,12,14H,4,6,10H2,(H,21,22,25).
What are the key properties of 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118981201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).