N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

C17H23NO2S — CID 79977994

IUPACN-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCCCCC2)sc1C#CCO
InChIInChI=1S/C17H23NO2S/c1-13-12-16(21-15(13)10-7-11-19)17(20)18(2)14-8-5-3-4-6-9-14/h12,14,19H,3-6,8-9,11H2,1-2H3
InChIKeyJUIDCYTVKLGDSX-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.20
Rot. Bonds2

About N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide

N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (PubChem CID 79977994) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
PubChem CID79977994
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC NameN-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCCCCC2)sc1C#CCO
InChIInChI=1S/C17H23NO2S/c1-13-12-16(21-15(13)10-7-11-19)17(20)18(2)14-8-5-3-4-6-9-14/h12,14,19H,3-6,8-9,11H2,1-2H3
InChIKeyJUIDCYTVKLGDSX-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 79976121
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79976966
N-cyclopropyl-N-(cyclopropylmethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79990462
N-cycloheptyl-5-ethyl-N,4-dimethylthiophene-2-carboxamide
CID 55469565
N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981893
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
5-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(thiolan-3-yl)thiophene-2-carboxamide
CID 79989635
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79990324
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 79977343
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide (CID 79977994) is N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)C2CCCCCC2)sc1C#CCO.
What is the InChIKey of N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is JUIDCYTVKLGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-13-12-16(21-15(13)10-7-11-19)17(20)18(2)14-8-5-3-4-6-9-14/h12,14,19H,3-6,8-9,11H2,1-2H3.
What are the key properties of N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide?
N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 79977994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).