N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate

C26H40N2O3S — CID 143672268

IUPACN-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate
SMILESCOC=O.Cc1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1
InChIInChI=1S/C24H36N2OS.C2H4O2/c1-17-6-8-19(9-7-17)23(27)26(20-11-14-25-15-12-20)22-16-21(28-18(22)2)10-13-24(3,4)5;1-4-2-3/h16-17,19-20,25H,6-9,11-12,14-15H2,1-5H3;2H,1H3
InChIKeyDEENJYRKJMAFIT-UHFFFAOYSA-N
MW460.68 g/mol
LogP5.15
Rot. Bonds4

About N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate

N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate (PubChem CID 143672268) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate.

Molecular Properties

Compound NameN-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate
PubChem CID143672268
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC NameN-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate
SMILESCOC=O.Cc1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1
InChIInChI=1S/C24H36N2OS.C2H4O2/c1-17-6-8-19(9-7-17)23(27)26(20-11-14-25-15-12-20)22-16-21(28-18(22)2)10-13-24(3,4)5;1-4-2-3/h16-17,19-20,25H,6-9,11-12,14-15H2,1-5H3;2H,1H3
InChIKeyDEENJYRKJMAFIT-UHFFFAOYSA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
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-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 143672287
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
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
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113904

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate?
The IUPAC name of N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate (CID 143672268) is N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate.
What is the SMILES notation for N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate?
The canonical SMILES for N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate is COC=O.Cc1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.
What is the InChIKey of N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate?
The InChIKey is DEENJYRKJMAFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2OS.C2H4O2/c1-17-6-8-19(9-7-17)23(27)26(20-11-14-25-15-12-20)22-16-21(28-18(22)2)10-13-24(3,4)5;1-4-2-3/h16-17,19-20,25H,6-9,11-12,14-15H2,1-5H3;2H,1H3.
What are the key properties of N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate?
N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate has a molecular weight of 460.68 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-dimethylbut-1-ynyl)-2-methylthiophen-3-yl]-4-methyl-N-piperidin-4-ylcyclohexane-1-carboxamide;methyl formate is sourced from PubChem (CID 143672268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).