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

C23H22Cl2N2O2S — CID 156849582

IUPAC3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1
InChIInChI=1S/C23H22Cl2N2O2S/c24-18-9-8-17(14-19(18)25)21-22(16-6-7-16)30-23(26-21)27(13-11-20(28)29)12-10-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2,(H,28,29)
InChIKeyNDGAFNNAWRUASF-UHFFFAOYSA-N
MW461.41 g/mol
LogP6.52
Rot. Bonds9

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

3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 156849582) has the molecular formula C23H22Cl2N2O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID156849582
Molecular FormulaC23H22Cl2N2O2S
Molecular Weight461.41 g/mol
Exact Mass460.08
IUPAC Name3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1
InChIInChI=1S/C23H22Cl2N2O2S/c24-18-9-8-17(14-19(18)25)21-22(16-6-7-16)30-23(26-21)27(13-11-20(28)29)12-10-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2,(H,28,29)
InChIKeyNDGAFNNAWRUASF-UHFFFAOYSA-N
XLogP6.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849017
3-[benzyl-[4-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849157
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
CID 166023459
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
CID 156849691
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850145
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
CID 156849029
tert-butyl N-[2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethyliminomethyl]carbamate;tert-butyl N-methylcarbamate
CID 156849602

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid (CID 156849582) is 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1.
What is the InChIKey of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is NDGAFNNAWRUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2S/c24-18-9-8-17(14-19(18)25)21-22(16-6-7-16)30-23(26-21)27(13-11-20(28)29)12-10-15-4-2-1-3-5-15/h1-5,8-9,14,16H,6-7,10-13H2,(H,28,29).
What are the key properties of 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 461.41 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 156849582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).