2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide

C20H22Cl2N6O2S — CID 42606327

IUPAC2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)Nc2ncc(C(=O)NCCC(C)C)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N6O2S/c1-11(2)6-7-23-18(29)16-9-24-20(31-16)25-19(30)17-12(3)28(27-26-17)10-13-4-5-14(21)15(22)8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyOGTJUQHMZKHQJY-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.43
Rot. Bonds8

About 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide

2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide (PubChem CID 42606327) has the molecular formula C20H22Cl2N6O2S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
PubChem CID42606327
Molecular FormulaC20H22Cl2N6O2S
Molecular Weight481.41 g/mol
Exact Mass480.09
IUPAC Name2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
SMILESCc1c(C(=O)Nc2ncc(C(=O)NCCC(C)C)s2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N6O2S/c1-11(2)6-7-23-18(29)16-9-24-20(31-16)25-19(30)17-12(3)28(27-26-17)10-13-4-5-14(21)15(22)8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,29)(H,24,25,30)
InChIKeyOGTJUQHMZKHQJY-UHFFFAOYSA-N
XLogP4.43
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-chlorobenzyl)-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 17014971
N-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
CID 56158451
1-(5-chloro-2-methylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)-1H-1,2,3-triazole-4-carboxamide
CID 9151604
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethyl-2-phenyltriazole-4-carboxamide
CID 25205328
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylimidazole-4-carboxamide
CID 25205331
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-1,2,5-oxadiazole-3-carboxamide
CID 25205508
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,4-dimethyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 25205994
ethyl 2-[({1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 42605981
methyl 2-[({1-[(3,4-dichlorophenyl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 42605983
1-[(3,4-dichlorophenyl)methyl]-N-(5-formyl-1,3-thiazol-2-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42605984
Methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 42606093
1-[(3,4-dichlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-methyltriazole-4-carboxamide
CID 42606095

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide (CID 42606327) is 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide is Cc1c(C(=O)Nc2ncc(C(=O)NCCC(C)C)s2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
The InChIKey is OGTJUQHMZKHQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O2S/c1-11(2)6-7-23-18(29)16-9-24-20(31-16)25-19(30)17-12(3)28(27-26-17)10-13-4-5-14(21)15(22)8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,23,29)(H,24,25,30).
What are the key properties of 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide?
2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42606327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).