4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

C12H16Br2N2OS — CID 78942000

IUPAC4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyDSROADDIFTWLKG-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.30
Rot. Bonds3

About 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 78942000) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
PubChem CID78942000
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyDSROADDIFTWLKG-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
4-bromo-3-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81005125
(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 78968328
4-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 63274163
5-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 55172976
4-bromo-1-ethyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxamide
CID 63274162
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
5-bromo-N-(cyclohexylmethyl)-N,4-dimethylthiophene-2-carboxamide
CID 79964366
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-3-sulfanylbenzamide
CID 107029608
1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 63273674
2-(5-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 71994874
3-hydroxy-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 55170280

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (CID 78942000) is 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is CN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is DSROADDIFTWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 396.15 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 78942000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).