4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid

C20H24Cl2N4O3S — CID 156849764

IUPAC4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid
SMILESCNC(=O)N1CCN(c2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)CC1C(=O)O
InChIInChI=1S/C20H24Cl2N4O3S/c1-11(2)8-16-17(12-4-5-13(21)14(22)9-12)24-20(30-16)25-6-7-26(19(29)23-3)15(10-25)18(27)28/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyHXBMMSZNVOPGML-UHFFFAOYSA-N
MW471.41 g/mol
LogP4.23
Rot. Bonds5

About 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid

4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid (PubChem CID 156849764) has the molecular formula C20H24Cl2N4O3S and a molecular weight of 471.41 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid
PubChem CID156849764
Molecular FormulaC20H24Cl2N4O3S
Molecular Weight471.41 g/mol
Exact Mass470.09
IUPAC Name4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid
SMILESCNC(=O)N1CCN(c2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)CC1C(=O)O
InChIInChI=1S/C20H24Cl2N4O3S/c1-11(2)8-16-17(12-4-5-13(21)14(22)9-12)24-20(30-16)25-6-7-26(19(29)23-3)15(10-25)18(27)28/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyHXBMMSZNVOPGML-UHFFFAOYSA-N
XLogP4.23
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid (CID 156849764) is 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid is CNC(=O)N1CCN(c2nc(-c3ccc(Cl)c(Cl)c3)c(CC(C)C)s2)CC1C(=O)O.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid?
The InChIKey is HXBMMSZNVOPGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3S/c1-11(2)8-16-17(12-4-5-13(21)14(22)9-12)24-20(30-16)25-6-7-26(19(29)23-3)15(10-25)18(27)28/h4-5,9,11,15H,6-8,10H2,1-3H3,(H,23,29)(H,27,28).
What are the key properties of 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid?
4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid has a molecular weight of 471.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-1-(methylcarbamoyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 156849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).