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2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid

C24H24Cl2N2O2S — CID 156849033

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CCCC2)s1)Cc1ccccc1
InChIInChI=1S/C24H24Cl2N2O2S/c25-19-11-10-17(13-20(19)26)21-22(16-8-4-5-9-16)31-24(28-21)27-14-18(23(29)30)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,18H,4-5,8-9,12,14H2,(H,27,28)(H,29,30)
InChIKeyQIKGIPHVYAOGDB-UHFFFAOYSA-N
MW475.44 g/mol
LogP7.13
Rot. Bonds8

About 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid

2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849033) has the molecular formula C24H24Cl2N2O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849033
Molecular FormulaC24H24Cl2N2O2S
Molecular Weight475.44 g/mol
Exact Mass474.09
IUPAC Name2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CCCC2)s1)Cc1ccccc1
InChIInChI=1S/C24H24Cl2N2O2S/c25-19-11-10-17(13-20(19)26)21-22(16-8-4-5-9-16)31-24(28-21)27-14-18(23(29)30)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,18H,4-5,8-9,12,14H2,(H,27,28)(H,29,30)
InChIKeyQIKGIPHVYAOGDB-UHFFFAOYSA-N
XLogP7.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849033) is 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CCCC2)s1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is QIKGIPHVYAOGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2S/c25-19-11-10-17(13-20(19)26)21-22(16-8-4-5-9-16)31-24(28-21)27-14-18(23(29)30)12-15-6-2-1-3-7-15/h1-3,6-7,10-11,13,16,18H,4-5,8-9,12,14H2,(H,27,28)(H,29,30).
What are the key properties of 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 475.44 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[5-cyclopentyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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