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

C21H29Cl2N3O2S — CID 166023307

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCN(C)C)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl2N3O2S/c1-14(2)12-18-20(15-6-7-16(22)17(23)13-15)24-21(29-18)26(11-8-19(27)28)10-5-9-25(3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,27,28)
InChIKeyPIZVZDPSVKDPII-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.55
Rot. Bonds11

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

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid (PubChem CID 166023307) has the molecular formula C21H29Cl2N3O2S and a molecular weight of 458.46 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
PubChem CID166023307
Molecular FormulaC21H29Cl2N3O2S
Molecular Weight458.46 g/mol
Exact Mass457.14
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCN(C)C)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H29Cl2N3O2S/c1-14(2)12-18-20(15-6-7-16(22)17(23)13-15)24-21(29-18)26(11-8-19(27)28)10-5-9-25(3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,27,28)
InChIKeyPIZVZDPSVKDPII-UHFFFAOYSA-N
XLogP5.55
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid (CID 166023307) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid is CC(C)Cc1sc(N(CCCN(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]-[3-(dimethylamino)propyl]amino]propanoic acid?
The InChIKey is PIZVZDPSVKDPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O2S/c1-14(2)12-18-20(15-6-7-16(22)17(23)13-15)24-21(29-18)26(11-8-19(27)28)10-5-9-25(3)4/h6-7,13-14H,5,8-12H2,1-4H3,(H,27,28).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-[3-(dimethylamino)propyl]amino]propanoic acid has a molecular weight of 458.46 g/mol, XLogP of 5.55, 11 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]-[3-(dimethylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 166023307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).