[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate

C18H14BrN3O3S — CID 23803090

IUPAC[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H14BrN3O3S/c1-11(25-17(24)13-6-8-20-9-7-13)16(23)22-18-21-15(10-26-18)12-2-4-14(19)5-3-12/h2-11H,1H3,(H,21,22,23)
InChIKeyWSPKNJSYRHYBFZ-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.15
Rot. Bonds5

About [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate (PubChem CID 23803090) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
PubChem CID23803090
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
SMILESCC(OC(=O)c1ccncc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H14BrN3O3S/c1-11(25-17(24)13-6-8-20-9-7-13)16(23)22-18-21-15(10-26-18)12-2-4-14(19)5-3-12/h2-11H,1H3,(H,21,22,23)
InChIKeyWSPKNJSYRHYBFZ-UHFFFAOYSA-N
XLogP4.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate with MolForge

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Related Compounds

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23888061
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23972068
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
2-methyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)propanamide
CID 4800922
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
2-amino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 119266420
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 42966355

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate (CID 23803090) is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate is CC(OC(=O)c1ccncc1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
The InChIKey is WSPKNJSYRHYBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c1-11(25-17(24)13-6-8-20-9-7-13)16(23)22-18-21-15(10-26-18)12-2-4-14(19)5-3-12/h2-11H,1H3,(H,21,22,23).
What are the key properties of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate?
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate has a molecular weight of 432.30 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate is sourced from PubChem (CID 23803090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).