2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

C24H34N6OS2 — CID 112776546

IUPAC2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(CC)N(C)C
InChIInChI=1S/C24H34N6OS2/c1-7-9-12-30-22(20(8-2)29(5)6)27-28-24(30)33-15-21(31)26-23-25-19(14-32-23)18-11-10-16(3)17(4)13-18/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,25,26,31)
InChIKeyXYBYVJHRWIQPKD-UHFFFAOYSA-N
MW486.71 g/mol
LogP5.56
Rot. Bonds11

About 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 112776546) has the molecular formula C24H34N6OS2 and a molecular weight of 486.71 g/mol. Its IUPAC name is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID112776546
Molecular FormulaC24H34N6OS2
Molecular Weight486.71 g/mol
Exact Mass486.22
IUPAC Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(CC)N(C)C
InChIInChI=1S/C24H34N6OS2/c1-7-9-12-30-22(20(8-2)29(5)6)27-28-24(30)33-15-21(31)26-23-25-19(14-32-23)18-11-10-16(3)17(4)13-18/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,25,26,31)
InChIKeyXYBYVJHRWIQPKD-UHFFFAOYSA-N
XLogP5.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306164
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716324
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19641848
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638974
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021873
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716797
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19720861
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304528
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19637384
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306135
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165182
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 21166298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 112776546) is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is CCCCn1c(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XYBYVJHRWIQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS2/c1-7-9-12-30-22(20(8-2)29(5)6)27-28-24(30)33-15-21(31)26-23-25-19(14-32-23)18-11-10-16(3)17(4)13-18/h10-11,13-14,20H,7-9,12,15H2,1-6H3,(H,25,26,31).
What are the key properties of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 486.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).