[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

C23H23N3O4S — CID 16565917

IUPAC[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2sc(-c3ccccn3)nc2C)cc1
InChIInChI=1S/C23H23N3O4S/c1-4-7-19(27)26-17-11-9-16(10-12-17)20(28)15(3)30-23(29)21-14(2)25-22(31-21)18-8-5-6-13-24-18/h5-6,8-13,15H,4,7H2,1-3H3,(H,26,27)
InChIKeyOOJZQYZSIDFNDR-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.68
Rot. Bonds8

About [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate

[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 16565917) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID16565917
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2sc(-c3ccccn3)nc2C)cc1
InChIInChI=1S/C23H23N3O4S/c1-4-7-19(27)26-17-11-9-16(10-12-17)20(28)15(3)30-23(29)21-14(2)25-22(31-21)18-8-5-6-13-24-18/h5-6,8-13,15H,4,7H2,1-3H3,(H,26,27)
InChIKeyOOJZQYZSIDFNDR-UHFFFAOYSA-N
XLogP4.68
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137814
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 26737436
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55406141
N-[4-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]butanamide
CID 9356434
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137569
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511460
[(2R)-1-oxo-1-phenylpropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41188401
N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 78816277
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
N'-(4-ethoxybenzoyl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbohydrazide
CID 55405847

Frequently Asked Questions

What is the IUPAC name of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 16565917) is [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is CCCC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2sc(-c3ccccn3)nc2C)cc1.
What is the InChIKey of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is OOJZQYZSIDFNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-7-19(27)26-17-11-9-16(10-12-17)20(28)15(3)30-23(29)21-14(2)25-22(31-21)18-8-5-6-13-24-18/h5-6,8-13,15H,4,7H2,1-3H3,(H,26,27).
What are the key properties of [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
[1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).