2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C21H23N5O4S — CID 167773419

IUPAC2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1cn(Cc2nc(C(=O)O)cs2)nn1)NC(=O)c1cccc(OC2CC2)c1
InChIInChI=1S/C21H23N5O4S/c1-21(2,23-19(27)13-4-3-5-16(8-13)30-15-6-7-15)9-14-10-26(25-24-14)11-18-22-17(12-31-18)20(28)29/h3-5,8,10,12,15H,6-7,9,11H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyYZKZSKHBJBBXDM-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.77
Rot. Bonds9

About 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167773419) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167773419
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cc1cn(Cc2nc(C(=O)O)cs2)nn1)NC(=O)c1cccc(OC2CC2)c1
InChIInChI=1S/C21H23N5O4S/c1-21(2,23-19(27)13-4-3-5-16(8-13)30-15-6-7-15)9-14-10-26(25-24-14)11-18-22-17(12-31-18)20(28)29/h3-5,8,10,12,15H,6-7,9,11H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyYZKZSKHBJBBXDM-UHFFFAOYSA-N
XLogP2.77
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167773419) is 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(Cc1cn(Cc2nc(C(=O)O)cs2)nn1)NC(=O)c1cccc(OC2CC2)c1.
What is the InChIKey of 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YZKZSKHBJBBXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-21(2,23-19(27)13-4-3-5-16(8-13)30-15-6-7-15)9-14-10-26(25-24-14)11-18-22-17(12-31-18)20(28)29/h3-5,8,10,12,15H,6-7,9,11H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(3-cyclopropyloxybenzoyl)amino]-2-methylpropyl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167773419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).