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

C22H31Cl2N3O2S — CID 166023459

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCCN(C)C)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O2S/c1-15(2)13-19-21(16-7-8-17(23)18(24)14-16)25-22(30-19)27(12-9-20(28)29)11-6-5-10-26(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,28,29)
InChIKeyBBDNONOSHXTRNX-UHFFFAOYSA-N
MW472.48 g/mol
LogP5.94
Rot. Bonds12

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

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid (PubChem CID 166023459) has the molecular formula C22H31Cl2N3O2S and a molecular weight of 472.48 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
PubChem CID166023459
Molecular FormulaC22H31Cl2N3O2S
Molecular Weight472.48 g/mol
Exact Mass471.15
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCCN(C)C)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O2S/c1-15(2)13-19-21(16-7-8-17(23)18(24)14-16)25-22(30-19)27(12-9-20(28)29)11-6-5-10-26(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,28,29)
InChIKeyBBDNONOSHXTRNX-UHFFFAOYSA-N
XLogP5.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
CID 166023307
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
CID 166023324
3-[1,3-benzodioxol-4-ylmethyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850145
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850133
3-[[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[(2-hydroxyphenyl)methyl]amino]propanoic acid
CID 156849565
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-(2-hydroxyethyl)propanamide;ethane
CID 156849691
methyl 2-[[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-propylamino]methyl]-3-methylbutanoate
CID 156850152
N-(2-aminoethylsulfanyl)-3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
CID 156850000
3-[1,3-benzodioxol-4-ylmethyl-[4-(3-chloro-4-methylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156850102
2-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]ethanesulfonamide
CID 156849029
3-[benzyl-[4-[4-(4-fluorophenyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849398
3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanenitrile;3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanimidamide;phosphoryl trichloride
CID 167592044

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid (CID 166023459) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid is CC(C)Cc1sc(N(CCCCN(C)C)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid?
The InChIKey is BBDNONOSHXTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O2S/c1-15(2)13-19-21(16-7-8-17(23)18(24)14-16)25-22(30-19)27(12-9-20(28)29)11-6-5-10-26(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,28,29).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid has a molecular weight of 472.48 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[4-(dimethylamino)butyl]amino]propanoic acid is sourced from PubChem (CID 166023459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).