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

C23H25Cl2N3O2S — CID 166023476

IUPAC2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid
SMILESCc1ncccc1CC(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1)C(=O)O
InChIInChI=1S/C23H25Cl2N3O2S/c1-13(2)9-20-21(16-6-7-18(24)19(25)11-16)28-23(31-20)27-12-17(22(29)30)10-15-5-4-8-26-14(15)3/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMETQXWYKHZCWSY-UHFFFAOYSA-N
MW478.45 g/mol
LogP6.37
Rot. Bonds9

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

2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid (PubChem CID 166023476) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid
PubChem CID166023476
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid
SMILESCc1ncccc1CC(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1)C(=O)O
InChIInChI=1S/C23H25Cl2N3O2S/c1-13(2)9-20-21(16-6-7-18(24)19(25)11-16)28-23(31-20)27-12-17(22(29)30)10-15-5-4-8-26-14(15)3/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyMETQXWYKHZCWSY-UHFFFAOYSA-N
XLogP6.37
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 56.37
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-(2-methyl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid (CID 166023476) is 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid is Cc1ncccc1CC(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1)C(=O)O.
What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid?
The InChIKey is METQXWYKHZCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c1-13(2)9-20-21(16-6-7-18(24)19(25)11-16)28-23(31-20)27-12-17(22(29)30)10-15-5-4-8-26-14(15)3/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid?
2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid has a molecular weight of 478.45 g/mol, XLogP of 6.37, 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-(2-methyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 166023476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).