N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

C17H23NO2S — CID 79870685

IUPACN-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1(C)CCCCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C17H23NO2S/c1-17(2)10-5-3-8-14(17)18-16(20)15-13(9-12-21-15)7-4-6-11-19/h9,12,14,19H,3,5-6,8,10-11H2,1-2H3,(H,18,20)
InChIKeyCGRFNUJDOIKEGO-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.18
Rot. Bonds3

About N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide

N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (PubChem CID 79870685) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
PubChem CID79870685
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
SMILESCC1(C)CCCCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C17H23NO2S/c1-17(2)10-5-3-8-14(17)18-16(20)15-13(9-12-21-15)7-4-6-11-19/h9,12,14,19H,3,5-6,8,10-11H2,1-2H3,(H,18,20)
InChIKeyCGRFNUJDOIKEGO-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
CID 82736064
N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64741832
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
N-(3-ethyl-2-methylcyclopentyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64914249
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
CID 79360345
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797094
N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 114505804
3-(4-hydroxybut-1-ynyl)-N-(6-oxopiperidin-3-yl)thiophene-2-carboxamide
CID 63797868
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 81041195
N-(1-cyclopropylbutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63995980

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide (CID 79870685) is N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is CC1(C)CCCCC1NC(=O)c1sccc1C#CCCO.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
The InChIKey is CGRFNUJDOIKEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-17(2)10-5-3-8-14(17)18-16(20)15-13(9-12-21-15)7-4-6-11-19/h9,12,14,19H,3,5-6,8,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide?
N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide is sourced from PubChem (CID 79870685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).