potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate

C26H28KN3O4S2 — CID 67405237

IUPACpotassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.[K+]
InChIInChI=1S/C26H29N3O4S2.K/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);/q;+1/p-1
InChIKeyIZIPJJVVTPSTBO-UHFFFAOYSA-M
MW549.76 g/mol
LogP2.06
Rot. Bonds7

About potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate

potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (PubChem CID 67405237) has the molecular formula C26H28KN3O4S2 and a molecular weight of 549.76 g/mol. Its IUPAC name is potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepotassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
PubChem CID67405237
Molecular FormulaC26H28KN3O4S2
Molecular Weight549.76 g/mol
Exact Mass549.12
IUPAC Namepotassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.[K+]
InChIInChI=1S/C26H29N3O4S2.K/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);/q;+1/p-1
InChIKeyIZIPJJVVTPSTBO-UHFFFAOYSA-M
XLogP2.06
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-aminoethanol;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 86635515
azane;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 173069717
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
3-[1-methyl-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 57406816
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(2-pyridin-2-ylethynyl)phenyl]thiophene-2-carboxylate
CID 145493282
[5-[4-(4-chlorophenyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68798183
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
3-[2-(4,4-difluorocyclohexyl)-5-methylcyclohexen-1-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 118200266
3-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-[(1-tritylpyrazole-3-carbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 69009891

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The IUPAC name of potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (CID 67405237) is potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The canonical SMILES for potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)cc3)sc2C(=O)[O-])C(C)C)CC1.[K+].
What is the InChIKey of potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
The InChIKey is IZIPJJVVTPSTBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N3O4S2.K/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)21-12-22(35-23(21)26(32)33)17-8-10-19(11-9-17)28-24(30)20-13-34-14-27-20;/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33);/q;+1/p-1.
What are the key properties of potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 549.76 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 67405237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).