2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide

C11H12BrN3OS — CID 68886446

IUPAC2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide
SMILESCC1=C(C(N)=O)SC(Br)N1Cc1cccnc1
InChIInChI=1S/C11H12BrN3OS/c1-7-9(10(13)16)17-11(12)15(7)6-8-3-2-4-14-5-8/h2-5,11H,6H2,1H3,(H2,13,16)
InChIKeyBDEPYDWMMWOBFZ-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.03
Rot. Bonds3

About 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide

2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide (PubChem CID 68886446) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide
PubChem CID68886446
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide
SMILESCC1=C(C(N)=O)SC(Br)N1Cc1cccnc1
InChIInChI=1S/C11H12BrN3OS/c1-7-9(10(13)16)17-11(12)15(7)6-8-3-2-4-14-5-8/h2-5,11H,6H2,1H3,(H2,13,16)
InChIKeyBDEPYDWMMWOBFZ-UHFFFAOYSA-N
XLogP2.03
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide (CID 68886446) is 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide is CC1=C(C(N)=O)SC(Br)N1Cc1cccnc1.
What is the InChIKey of 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide?
The InChIKey is BDEPYDWMMWOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7-9(10(13)16)17-11(12)15(7)6-8-3-2-4-14-5-8/h2-5,11H,6H2,1H3,(H2,13,16).
What are the key properties of 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide?
2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68886446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).