2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C20H25Cl2N3O2S — CID 1195970

IUPAC2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H25Cl2N3O2S/c1-12(2)8-23-19(26)17-11-28-18(24-17)10-25(9-13(3)4)20(27)14-5-15(21)7-16(22)6-14/h5-7,11-13H,8-10H2,1-4H3,(H,23,26)
InChIKeyQLGHDAHGXNGRSQ-UHFFFAOYSA-N
MW442.41 g/mol
LogP5.13
Rot. Bonds8

About 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 1195970) has the molecular formula C20H25Cl2N3O2S and a molecular weight of 442.41 g/mol. Its IUPAC name is 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID1195970
Molecular FormulaC20H25Cl2N3O2S
Molecular Weight442.41 g/mol
Exact Mass441.10
IUPAC Name2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C20H25Cl2N3O2S/c1-12(2)8-23-19(26)17-11-28-18(24-17)10-25(9-13(3)4)20(27)14-5-15(21)7-16(22)6-14/h5-7,11-13H,8-10H2,1-4H3,(H,23,26)
InChIKeyQLGHDAHGXNGRSQ-UHFFFAOYSA-N
XLogP5.13
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[benzoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195929
2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4600664
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195958
2-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195959
methyl 2-[[(3,5-dichlorobenzoyl)-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1197592
2-[[(4-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 3342044
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1199441
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
methyl 2-[[cyclopropyl-(3,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1197642
N-[2-(methylamino)propyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 120829137
2-(aminomethyl)-N-[2-(4-chlorophenyl)-2-methoxyethyl]-1,3-thiazole-4-carboxamide
CID 119803141

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 1195970) is 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(CN(CC(C)C)C(=O)c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is QLGHDAHGXNGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O2S/c1-12(2)8-23-19(26)17-11-28-18(24-17)10-25(9-13(3)4)20(27)14-5-15(21)7-16(22)6-14/h5-7,11-13H,8-10H2,1-4H3,(H,23,26).
What are the key properties of 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.41 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1195970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).