3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

C23H23Cl2N3O4S — CID 22494201

IUPAC3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
SMILESCc1sc(-c2ccc(Cl)cc2Cl)nc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccn1
InChIInChI=1S/C23H23Cl2N3O4S/c1-12(2)32-19(23(30)31)9-14-6-7-26-16(8-14)11-27-21(29)20-13(3)33-22(28-20)17-5-4-15(24)10-18(17)25/h4-8,10,12,19H,9,11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyGKIZKISHDCVFIN-UHFFFAOYSA-N
MW508.43 g/mol
LogP5.17
Rot. Bonds9

About 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (PubChem CID 22494201) has the molecular formula C23H23Cl2N3O4S and a molecular weight of 508.43 g/mol. Its IUPAC name is 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
PubChem CID22494201
Molecular FormulaC23H23Cl2N3O4S
Molecular Weight508.43 g/mol
Exact Mass507.08
IUPAC Name3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
SMILESCc1sc(-c2ccc(Cl)cc2Cl)nc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccn1
InChIInChI=1S/C23H23Cl2N3O4S/c1-12(2)32-19(23(30)31)9-14-6-7-26-16(8-14)11-27-21(29)20-13(3)33-22(28-20)17-5-4-15(24)10-18(17)25/h4-8,10,12,19H,9,11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyGKIZKISHDCVFIN-UHFFFAOYSA-N
XLogP5.17
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 142176228
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777309
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[2-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid;2,2,2-trifluoroacetic acid
CID 162321419
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[[2-(2-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 142176245
3-[3-[1-[(2-ethyl-5-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494080

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (CID 22494201) is 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is Cc1sc(-c2ccc(Cl)cc2Cl)nc1C(=O)NCc1cc(CC(OC(C)C)C(=O)O)ccn1.
What is the InChIKey of 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is GKIZKISHDCVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4S/c1-12(2)32-19(23(30)31)9-14-6-7-26-16(8-14)11-27-21(29)20-13(3)33-22(28-20)17-5-4-15(24)10-18(17)25/h4-8,10,12,19H,9,11H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?
3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 508.43 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-(2,4-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 22494201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).