3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid

C26H30N4O4S2 — CID 25024698

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)ncc1NC(=O)c1cscn1
InChIInChI=1S/C26H30N4O4S2/c1-14(2)30(25(32)17-7-5-15(3)6-8-17)21-10-22(36-23(21)26(33)34)18-9-16(4)19(11-27-18)29-24(31)20-12-35-13-28-20/h9-15,17H,5-8H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyHLKIBPYCSGEMLG-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.09
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 25024698) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID25024698
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)ncc1NC(=O)c1cscn1
InChIInChI=1S/C26H30N4O4S2/c1-14(2)30(25(32)17-7-5-15(3)6-8-17)21-10-22(36-23(21)26(33)34)18-9-16(4)19(11-27-18)29-24(31)20-12-35-13-28-20/h9-15,17H,5-8H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyHLKIBPYCSGEMLG-UHFFFAOYSA-N
XLogP6.09
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid (CID 25024698) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid is Cc1cc(-c2cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)s2)ncc1NC(=O)c1cscn1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is HLKIBPYCSGEMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-14(2)30(25(32)17-7-5-15(3)6-8-17)21-10-22(36-23(21)26(33)34)18-9-16(4)19(11-27-18)29-24(31)20-12-35-13-28-20/h9-15,17H,5-8H2,1-4H3,(H,29,31)(H,33,34).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 526.68 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-methyl-5-(1,3-thiazole-4-carbonylamino)-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25024698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).