N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C16H21NO3S — CID 79976966

IUPACN-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CCO)C2CCCC2)sc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12-11-15(21-14(12)7-4-9-18)16(20)17(8-10-19)13-5-2-3-6-13/h11,13,18-19H,2-3,5-6,8-10H2,1H3
InChIKeyLJXXGVJXJAAUBY-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.78
Rot. Bonds4

About N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79976966) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79976966
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CCO)C2CCCC2)sc1C#CCO
InChIInChI=1S/C16H21NO3S/c1-12-11-15(21-14(12)7-4-9-18)16(20)17(8-10-19)13-5-2-3-6-13/h11,13,18-19H,2-3,5-6,8-10H2,1H3
InChIKeyLJXXGVJXJAAUBY-UHFFFAOYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79977994
N-cyclopropyl-N-(cyclopropylmethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79990462
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 79976121
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-(2-methylsulfanylethyl)thiophene-2-carboxamide
CID 112663391
N-ethyl-5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 79977343
[3-(2-hydroxyethyl)piperidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-4-methylthiophen-2-yl]methanone
CID 107228516
N-(2-chloroethyl)-N-cyclohexyl-4,5-dimethylthiophene-2-carboxamide
CID 65238018
N-cyclopentyl-N-(2-hydroxyethyl)-3,5-dimethylbenzamide
CID 54993921
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79990324
N-cyclohexyl-N-(2-hydroxyethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 114031251
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 79977534

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79976966) is N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)N(CCO)C2CCCC2)sc1C#CCO.
What is the InChIKey of N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is LJXXGVJXJAAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-11-15(21-14(12)7-4-9-18)16(20)17(8-10-19)13-5-2-3-6-13/h11,13,18-19H,2-3,5-6,8-10H2,1H3.
What are the key properties of N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79976966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).