N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

C21H20Cl2N2OS — CID 58958489

IUPACN-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-3-13(2)14-7-9-15(10-8-14)24-21(26)19-12-27-20(25-19)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,3,11H2,1-2H3,(H,24,26)
InChIKeyDKLMGOVBPUHAHJ-UHFFFAOYSA-N
MW419.38 g/mol
LogP6.81
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 58958489) has the molecular formula C21H20Cl2N2OS and a molecular weight of 419.38 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID58958489
Molecular FormulaC21H20Cl2N2OS
Molecular Weight419.38 g/mol
Exact Mass418.07
IUPAC NameN-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H20Cl2N2OS/c1-3-13(2)14-7-9-15(10-8-14)24-21(26)19-12-27-20(25-19)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,3,11H2,1-2H3,(H,24,26)
InChIKeyDKLMGOVBPUHAHJ-UHFFFAOYSA-N
XLogP6.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457
2-[(2,6-dichlorophenyl)methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 59768274
2-(aminomethyl)-N-(4-butan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
CID 119739512
N-(4-butan-2-ylphenyl)-5-(3-chloro-2-pyridinyl)pyridine-2-carboxamide
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CID 4850845
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
N-[4-[(2R)-butan-2-yl]phenyl]-2,5-dichlorobenzamide
CID 966188
3-[4-[(3-chlorothiophene-2-carbonyl)amino]phenyl]butanoic acid
CID 104501782
N-[4-[(2R)-butan-2-yl]phenyl]-5,6-dichloropyridine-3-carboxamide
CID 7935724
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
N-(4-butan-2-ylphenyl)-6-chloropyridine-3-carboxamide
CID 4555488
N-butan-2-yl-2-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3991841

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 58958489) is N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is CCC(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DKLMGOVBPUHAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2OS/c1-3-13(2)14-7-9-15(10-8-14)24-21(26)19-12-27-20(25-19)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,3,11H2,1-2H3,(H,24,26).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58958489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).