2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide

C12H12BrN3OS — CID 56822846

IUPAC2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide
SMILESCN(Cc1ccc(Br)s1)c1cc(C(N)=O)ccn1
InChIInChI=1S/C12H12BrN3OS/c1-16(7-9-2-3-10(13)18-9)11-6-8(12(14)17)4-5-15-11/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyQMNVCNVBNACPGM-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide

2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide (PubChem CID 56822846) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide
PubChem CID56822846
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide
SMILESCN(Cc1ccc(Br)s1)c1cc(C(N)=O)ccn1
InChIInChI=1S/C12H12BrN3OS/c1-16(7-9-2-3-10(13)18-9)11-6-8(12(14)17)4-5-15-11/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyQMNVCNVBNACPGM-UHFFFAOYSA-N
XLogP2.64
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide (CID 56822846) is 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide is CN(Cc1ccc(Br)s1)c1cc(C(N)=O)ccn1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide?
The InChIKey is QMNVCNVBNACPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c1-16(7-9-2-3-10(13)18-9)11-6-8(12(14)17)4-5-15-11/h2-6H,7H2,1H3,(H2,14,17).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide?
2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 56822846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).