3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C17H16N4O3S — CID 87302475

IUPAC3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)C2CCCC(C(=O)O)C2)nc1-c1ccccn1
InChIInChI=1S/C17H16N4O3S/c18-9-13-14(12-6-1-2-7-19-12)20-17(25-13)21-15(22)10-4-3-5-11(8-10)16(23)24/h1-2,6-7,10-11H,3-5,8H2,(H,23,24)(H,20,21,22)
InChIKeySHHJZTAZHIGWOO-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.91
Rot. Bonds4

About 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 87302475) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID87302475
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)C2CCCC(C(=O)O)C2)nc1-c1ccccn1
InChIInChI=1S/C17H16N4O3S/c18-9-13-14(12-6-1-2-7-19-12)20-17(25-13)21-15(22)10-4-3-5-11(8-10)16(23)24/h1-2,6-7,10-11H,3-5,8H2,(H,23,24)(H,20,21,22)
InChIKeySHHJZTAZHIGWOO-UHFFFAOYSA-N
XLogP2.91
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 87302475) is 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1sc(NC(=O)C2CCCC(C(=O)O)C2)nc1-c1ccccn1.
What is the InChIKey of 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SHHJZTAZHIGWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c18-9-13-14(12-6-1-2-7-19-12)20-17(25-13)21-15(22)10-4-3-5-11(8-10)16(23)24/h1-2,6-7,10-11H,3-5,8H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 87302475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).