2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid

C22H23Cl2N3O2S — CID 156849494

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2ccccn2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c1-13(2)9-19-20(14-6-7-17(23)18(24)11-14)27-22(30-19)26-12-15(21(28)29)10-16-5-3-4-8-25-16/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHFPVGCQVFKPPIT-UHFFFAOYSA-N
MW464.42 g/mol
LogP6.07
Rot. Bonds9

About 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid (PubChem CID 156849494) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid
PubChem CID156849494
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid
SMILESCC(C)Cc1sc(NCC(Cc2ccccn2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O2S/c1-13(2)9-19-20(14-6-7-17(23)18(24)11-14)27-22(30-19)26-12-15(21(28)29)10-16-5-3-4-8-25-16/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyHFPVGCQVFKPPIT-UHFFFAOYSA-N
XLogP6.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid (CID 156849494) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid is CC(C)Cc1sc(NCC(Cc2ccccn2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid?
The InChIKey is HFPVGCQVFKPPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-13(2)9-19-20(14-6-7-17(23)18(24)11-14)27-22(30-19)26-12-15(21(28)29)10-16-5-3-4-8-25-16/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid?
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid has a molecular weight of 464.42 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 156849494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).