2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C23H26N4O5S — CID 70348222

IUPAC2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCn2nccc2C2CC2)Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C23H26N4O5S/c1-31-17-10-16(11-18(12-17)32-2)22(28)26(13-21-25-19(14-33-21)23(29)30)8-3-9-27-20(6-7-24-27)15-4-5-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,29,30)
InChIKeyZMOPKWDZSUJTAK-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.67
Rot. Bonds11

About 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70348222) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID70348222
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCn2nccc2C2CC2)Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C23H26N4O5S/c1-31-17-10-16(11-18(12-17)32-2)22(28)26(13-21-25-19(14-33-21)23(29)30)8-3-9-27-20(6-7-24-27)15-4-5-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,29,30)
InChIKeyZMOPKWDZSUJTAK-UHFFFAOYSA-N
XLogP3.67
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 70348222) is 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is COc1cc(OC)cc(C(=O)N(CCCn2nccc2C2CC2)Cc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZMOPKWDZSUJTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-31-17-10-16(11-18(12-17)32-2)22(28)26(13-21-25-19(14-33-21)23(29)30)8-3-9-27-20(6-7-24-27)15-4-5-15/h6-7,10-12,14-15H,3-5,8-9,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 470.55 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-cyclopropylpyrazol-1-yl)propyl-(3,5-dimethoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).