N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide

C13H19ClN2OS — CID 116654598

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H19ClN2OS/c1-15(10-11-6-7-12(14)18-11)13(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3
InChIKeyXCBCEWRFEUNESU-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.83
Rot. Bonds2

About N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide (PubChem CID 116654598) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
PubChem CID116654598
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H19ClN2OS/c1-15(10-11-6-7-12(14)18-11)13(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3
InChIKeyXCBCEWRFEUNESU-UHFFFAOYSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carboxamide
CID 61438456
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)urea
CID 51099427
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 61439635
N-[(2-chlorophenyl)methyl]-N-methylpiperidine-1-carboxamide
CID 115578615
N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 61439956
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439623
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide (CID 116654598) is N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide is CN(Cc1ccc(Cl)s1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide?
The InChIKey is XCBCEWRFEUNESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-15(10-11-6-7-12(14)18-11)13(17)16-8-4-2-3-5-9-16/h6-7H,2-5,8-10H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide has a molecular weight of 286.83 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide is sourced from PubChem (CID 116654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).