N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide

C25H35NO3S — CID 90347519

IUPACN-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
SMILESCC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C25H35NO3S/c1-17(27)23-22(16-21(30-23)14-15-25(2,3)4)26(19-10-12-20(28)13-11-19)24(29)18-8-6-5-7-9-18/h16,18-20,28H,5-13H2,1-4H3
InChIKeyZVIKPGYSLIDNBT-UHFFFAOYSA-N
MW429.63 g/mol
LogP5.57
Rot. Bonds4

About N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide

N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide (PubChem CID 90347519) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
PubChem CID90347519
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC NameN-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
SMILESCC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCCCC1)C1CCC(O)CC1
InChIInChI=1S/C25H35NO3S/c1-17(27)23-22(16-21(30-23)14-15-25(2,3)4)26(19-10-12-20(28)13-11-19)24(29)18-8-6-5-7-9-18/h16,18-20,28H,5-13H2,1-4H3
InChIKeyZVIKPGYSLIDNBT-UHFFFAOYSA-N
XLogP5.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
5-(3,3-dimethylbut-1-ynyl)-3-[[(1R,6R)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylic acid
CID 67034499
3-[cyclohexanecarbonyl-[4-[[4-[(dimethylamino)methyl]-3-pyridinyl]oxy]cyclohexyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 70805154
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
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-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide (CID 90347519) is N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide is CC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCCCC1)C1CCC(O)CC1.
What is the InChIKey of N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide?
The InChIKey is ZVIKPGYSLIDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-17(27)23-22(16-21(30-23)14-15-25(2,3)4)26(19-10-12-20(28)13-11-19)24(29)18-8-6-5-7-9-18/h16,18-20,28H,5-13H2,1-4H3.
What are the key properties of N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide?
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide has a molecular weight of 429.63 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide is sourced from PubChem (CID 90347519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).