N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide

C12H16Br2N2OS — CID 104974496

IUPACN-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(Br)c(Br)s1)C1CCCNCC1
InChIInChI=1S/C12H16Br2N2OS/c1-16(8-3-2-5-15-6-4-8)12(17)10-7-9(13)11(14)18-10/h7-8,15H,2-6H2,1H3
InChIKeyOFMUHOPURLWITP-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.49
Rot. Bonds2

About N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide

N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide (PubChem CID 104974496) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide
PubChem CID104974496
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC NameN-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cc(Br)c(Br)s1)C1CCCNCC1
InChIInChI=1S/C12H16Br2N2OS/c1-16(8-3-2-5-15-6-4-8)12(17)10-7-9(13)11(14)18-10/h7-8,15H,2-6H2,1H3
InChIKeyOFMUHOPURLWITP-UHFFFAOYSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(azepan-4-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104974435
5-bromo-N-methyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 43602032
4,5-dibromo-N-ethyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 80537895
N-(azepan-4-yl)-5-ethyl-N-methylthiophene-2-carboxamide
CID 104974562
N-(azepan-4-yl)-4-bromo-N-methylbenzamide
CID 104974446
N-methyl-N-piperidin-4-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119442107
N-methyl-N-piperidin-4-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
CID 119442040
N-(azepan-4-yl)-4-bromo-N,2-dimethylbenzamide
CID 104974736
N-(azepan-4-yl)-3-bromo-N,2-dimethylbenzamide
CID 104974738
N,4,5-trimethyl-N-piperidin-3-ylthiophene-2-carboxamide
CID 65239377
3,5-dibromo-N-methyl-N-piperidin-4-ylbenzamide
CID 114022754
5-chloro-N-methyl-N-piperidin-4-ylthiophene-2-carboxamide
CID 62277462

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide?
The IUPAC name of N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide (CID 104974496) is N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide is CN(C(=O)c1cc(Br)c(Br)s1)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide?
The InChIKey is OFMUHOPURLWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-16(8-3-2-5-15-6-4-8)12(17)10-7-9(13)11(14)18-10/h7-8,15H,2-6H2,1H3.
What are the key properties of N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide?
N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide has a molecular weight of 396.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4,5-dibromo-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 104974496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).