N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C22H28N6OS — CID 36847924

IUPACN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3nc(CN4CCCCCC4)cs3)n2)c(C)c1
InChIInChI=1S/C22H28N6OS/c1-15-8-9-19(16(2)12-15)28-25-17(3)20(26-28)21(29)24-22-23-18(14-30-22)13-27-10-6-4-5-7-11-27/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,23,24,29)
InChIKeyGVBJMOREXXNBCN-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.28
Rot. Bonds5

About N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 36847924) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID36847924
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)Nc3nc(CN4CCCCCC4)cs3)n2)c(C)c1
InChIInChI=1S/C22H28N6OS/c1-15-8-9-19(16(2)12-15)28-25-17(3)20(26-28)21(29)24-22-23-18(14-30-22)13-27-10-6-4-5-7-11-27/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,23,24,29)
InChIKeyGVBJMOREXXNBCN-UHFFFAOYSA-N
XLogP4.28
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
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5-phenyl-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2H-triazole-4-carboxamide
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3-[[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
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N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 36847924) is N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)Nc3nc(CN4CCCCCC4)cs3)n2)c(C)c1.
What is the InChIKey of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is GVBJMOREXXNBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15-8-9-19(16(2)12-15)28-25-17(3)20(26-28)21(29)24-22-23-18(14-30-22)13-27-10-6-4-5-7-11-27/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,23,24,29).
What are the key properties of N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 36847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).