4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

C20H24ClN3O3S — CID 166710730

IUPAC4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1)C(=O)O
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,19(26)27)10-17(25)23-16-11-28-18(24-16)14-4-3-13(21)9-15(14)12-5-7-22-8-6-12/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZHDWMBXEBBPESO-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.37
Rot. Bonds6

About 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 166710730) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID166710730
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)Nc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1)C(=O)O
InChIInChI=1S/C20H24ClN3O3S/c1-20(2,19(26)27)10-17(25)23-16-11-28-18(24-16)14-4-3-13(21)9-15(14)12-5-7-22-8-6-12/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyZHDWMBXEBBPESO-UHFFFAOYSA-N
XLogP4.37
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 166710730) is 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)Nc1csc(-c2ccc(Cl)cc2C2CCNCC2)n1)C(=O)O.
What is the InChIKey of 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZHDWMBXEBBPESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-20(2,19(26)27)10-17(25)23-16-11-28-18(24-16)14-4-3-13(21)9-15(14)12-5-7-22-8-6-12/h3-4,9,11-12,22H,5-8,10H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 421.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-2-piperidin-4-ylphenyl)-1,3-thiazol-4-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 166710730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).