N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide

C13H19BrN2OS — CID 79152022

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H19BrN2OS/c1-15(9-11-8-12(14)18-10-11)13(17)16-6-4-2-3-5-7-16/h8,10H,2-7,9H2,1H3
InChIKeyKUWDSCQVFAJUAM-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.94
Rot. Bonds2

About N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide (PubChem CID 79152022) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
PubChem CID79152022
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C13H19BrN2OS/c1-15(9-11-8-12(14)18-10-11)13(17)16-6-4-2-3-5-7-16/h8,10H,2-7,9H2,1H3
InChIKeyKUWDSCQVFAJUAM-UHFFFAOYSA-N
XLogP3.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54986829
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-oxo-2-piperazin-1-ylacetamide
CID 54987168
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071488
2-[(5-bromothiophen-3-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 54866261
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
N-[(5-bromothiophen-3-yl)methyl]-2-cyclobutyl-N-methylacetamide
CID 103707088
3-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781498
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide (CID 79152022) is N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide is CN(Cc1csc(Br)c1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide?
The InChIKey is KUWDSCQVFAJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-15(9-11-8-12(14)18-10-11)13(17)16-6-4-2-3-5-7-16/h8,10H,2-7,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide has a molecular weight of 331.28 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide is sourced from PubChem (CID 79152022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).