6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide

C23H20BrN3O2S — CID 91431384

IUPAC6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@@H]1CSCN1C(=O)c1ccccc1-c1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C23H20BrN3O2S/c24-21-12-6-11-20(26-21)22(28)25-13-17-14-30-15-27(17)23(29)19-10-5-4-9-18(19)16-7-2-1-3-8-16/h1-12,17H,13-15H2,(H,25,28)/t17-/m1/s1
InChIKeyJLVFZHVOERGLIN-QGZVFWFLSA-N
MW482.40 g/mol
LogP4.46
Rot. Bonds5

About 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide

6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide (PubChem CID 91431384) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
PubChem CID91431384
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NC[C@@H]1CSCN1C(=O)c1ccccc1-c1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C23H20BrN3O2S/c24-21-12-6-11-20(26-21)22(28)25-13-17-14-30-15-27(17)23(29)19-10-5-4-9-18(19)16-7-2-1-3-8-16/h1-12,17H,13-15H2,(H,25,28)/t17-/m1/s1
InChIKeyJLVFZHVOERGLIN-QGZVFWFLSA-N
XLogP4.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[(4R)-3-[2-(3-methylphenyl)benzoyl]-1,3-thiazolidin-4-yl]methyl]-1-benzofuran-4-carboxamide
CID 25071235
6-bromo-N-(thian-4-ylmethyl)pyridine-2-carboxamide
CID 103889926
N-[[(2S,4S)-4-fluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692194
N-[[4-oxo-1-(2-phenylbenzoyl)pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
CID 78156933
6-bromo-N-[(3-hydroxycyclopentyl)methyl]pyridine-2-carboxamide
CID 103279976
N-[[(2S)-5-(2-hydroxyethylamino)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70692195
6-bromo-N-[(2-hydroxycyclohexyl)methyl]pyridine-2-carboxamide
CID 113351463
[2-[4-(hydroxymethyl)-1,3-thiazolidine-3-carbonyl]phenyl]-phenylmethanone
CID 22104466
6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 103916767
6-methyl-N-[[(4R)-3-[2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25072166
N-[[(4R)-3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-2-methyl-1,3-benzoxazole-7-carboxamide
CID 91258637
N-[[(4R)-3-[5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-4-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25073719

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide (CID 91431384) is 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide is O=C(NC[C@@H]1CSCN1C(=O)c1ccccc1-c1ccccc1)c1cccc(Br)n1.
What is the InChIKey of 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?
The InChIKey is JLVFZHVOERGLIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c24-21-12-6-11-20(26-21)22(28)25-13-17-14-30-15-27(17)23(29)19-10-5-4-9-18(19)16-7-2-1-3-8-16/h1-12,17H,13-15H2,(H,25,28)/t17-/m1/s1.
What are the key properties of 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide?
6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[(4R)-3-(2-phenylbenzoyl)-1,3-thiazolidin-4-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 91431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).