1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C17H16N4O3S — CID 122074653

IUPAC1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cc2cnc(NC(=O)N3CCC(C(=O)O)C3)s2)cc1
InChIInChI=1S/C17H16N4O3S/c18-8-12-3-1-11(2-4-12)7-14-9-19-16(25-14)20-17(24)21-6-5-13(10-21)15(22)23/h1-4,9,13H,5-7,10H2,(H,22,23)(H,19,20,24)
InChIKeyBHRSHORHYQCZGE-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.54
Rot. Bonds4

About 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074653) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074653
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cc2cnc(NC(=O)N3CCC(C(=O)O)C3)s2)cc1
InChIInChI=1S/C17H16N4O3S/c18-8-12-3-1-11(2-4-12)7-14-9-19-16(25-14)20-17(24)21-6-5-13(10-21)15(22)23/h1-4,9,13H,5-7,10H2,(H,22,23)(H,19,20,24)
InChIKeyBHRSHORHYQCZGE-UHFFFAOYSA-N
XLogP2.54
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 78883719
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
1-[[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122074687
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869353
N-(5-benzyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 126770563
N-(5-benzyl-1,3-thiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
CID 126767380
N-[4-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 78869341
1-[(5-propyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122088976
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-cyanoanilino)acetamide
CID 51111804
1-benzyl-N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78883708

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074653) is 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is N#Cc1ccc(Cc2cnc(NC(=O)N3CCC(C(=O)O)C3)s2)cc1.
What is the InChIKey of 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BHRSHORHYQCZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c18-8-12-3-1-11(2-4-12)7-14-9-19-16(25-14)20-17(24)21-6-5-13(10-21)15(22)23/h1-4,9,13H,5-7,10H2,(H,22,23)(H,19,20,24).
What are the key properties of 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).