3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide

C12H16BrNO2S — CID 63717719

IUPAC3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
SMILESCN(CC1CCCOC1)C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-14(7-9-3-2-5-16-8-9)12(15)11-10(13)4-6-17-11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFHSSUWYEDGJQHD-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.01
Rot. Bonds3

About 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide

3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 63717719) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
PubChem CID63717719
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
SMILESCN(CC1CCCOC1)C(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-14(7-9-3-2-5-16-8-9)12(15)11-10(13)4-6-17-11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyFHSSUWYEDGJQHD-UHFFFAOYSA-N
XLogP3.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide
CID 63801465
3-amino-4-bromo-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63727084
2-bromo-4-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 113257549
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788
N-methyl-N-(oxan-3-ylmethyl)-4-sulfanylbenzamide
CID 107030003
2-amino-N-methyl-N-(oxan-3-ylmethyl)benzamide;hydrochloride
CID 119945322
5-iodo-N-methyl-N-(oxan-3-ylmethyl)thiophene-3-carboxamide
CID 78950078
3-bromo-5-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 103826926
3,5-diamino-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 55225636
N-methyl-N-(oxan-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 63706871
2-hydroxy-5-methoxy-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63706198
5-chloro-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63713162

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide (CID 63717719) is 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide is CN(CC1CCCOC1)C(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is FHSSUWYEDGJQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-14(7-9-3-2-5-16-8-9)12(15)11-10(13)4-6-17-11/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide?
3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 318.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-(oxan-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 63717719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).