5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide

C25H36N2O3S — CID 71487429

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(N)=O)C2CCC(O)CC2)CC1
InChIInChI=1S/C25H36N2O3S/c1-16-5-7-17(8-6-16)24(30)27(18-9-11-19(28)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)23(26)29/h15-19,28H,5-12H2,1-4H3,(H2,26,29)
InChIKeyNEBZTYFHPRXDCJ-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.71
Rot. Bonds4

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide (PubChem CID 71487429) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
PubChem CID71487429
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(N)=O)C2CCC(O)CC2)CC1
InChIInChI=1S/C25H36N2O3S/c1-16-5-7-17(8-6-16)24(30)27(18-9-11-19(28)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)23(26)29/h15-19,28H,5-12H2,1-4H3,(H2,26,29)
InChIKeyNEBZTYFHPRXDCJ-UHFFFAOYSA-N
XLogP4.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide 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

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
CID 90347519
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 24988977
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
5-(3,3-dimethylbut-1-ynyl)-3-[[4-[(1-methoxy-1-oxo-1λ5-phosphinan-4-yl)amino]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917149
methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 53329989

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide (CID 71487429) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(N)=O)C2CCC(O)CC2)CC1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide?
The InChIKey is NEBZTYFHPRXDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-16-5-7-17(8-6-16)24(30)27(18-9-11-19(28)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)23(26)29/h15-19,28H,5-12H2,1-4H3,(H2,26,29).
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide has a molecular weight of 444.64 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide is sourced from PubChem (CID 71487429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).