N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide

C16H21NO2S — CID 107181326

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
SMILESCC1CCCC1C(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C16H21NO2S/c1-12-5-3-7-15(12)16(19)17(2)10-14-9-13(11-20-14)6-4-8-18/h9,11-12,15,18H,3,5,7-8,10H2,1-2H3
InChIKeyASNWYHFAKOYBPA-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.49
Rot. Bonds3

About N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide (PubChem CID 107181326) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
PubChem CID107181326
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
SMILESCC1CCCC1C(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C16H21NO2S/c1-12-5-3-7-15(12)16(19)17(2)10-14-9-13(11-20-14)6-4-8-18/h9,11-12,15,18H,3,5,7-8,10H2,1-2H3
InChIKeyASNWYHFAKOYBPA-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide (CID 107181326) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide is CC1CCCC1C(=O)N(C)Cc1cc(C#CCO)cs1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide?
The InChIKey is ASNWYHFAKOYBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-5-3-7-15(12)16(19)17(2)10-14-9-13(11-20-14)6-4-8-18/h9,11-12,15,18H,3,5,7-8,10H2,1-2H3.
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 107181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).