2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide

C20H25N5OS2 — CID 9317572

IUPAC2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cn1nc(-c2cccs2)n(Cc2ccccc2)c1=S
InChIInChI=1S/C20H25N5OS2/c1-15(2)21-18(26)13-23(3)14-25-20(27)24(12-16-8-5-4-6-9-16)19(22-25)17-10-7-11-28-17/h4-11,15H,12-14H2,1-3H3,(H,21,26)
InChIKeyYMXRQXHNQBJUHU-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.60
Rot. Bonds8

About 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide

2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9317572) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9317572
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cn1nc(-c2cccs2)n(Cc2ccccc2)c1=S
InChIInChI=1S/C20H25N5OS2/c1-15(2)21-18(26)13-23(3)14-25-20(27)24(12-16-8-5-4-6-9-16)19(22-25)17-10-7-11-28-17/h4-11,15H,12-14H2,1-3H3,(H,21,26)
InChIKeyYMXRQXHNQBJUHU-UHFFFAOYSA-N
XLogP3.60
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
4-[[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]methyl]-N-methylbenzamide
CID 9323214
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317858
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 24587345
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide (CID 9317572) is 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)Cn1nc(-c2cccs2)n(Cc2ccccc2)c1=S.
What is the InChIKey of 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is YMXRQXHNQBJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-15(2)21-18(26)13-23(3)14-25-20(27)24(12-16-8-5-4-6-9-16)19(22-25)17-10-7-11-28-17/h4-11,15H,12-14H2,1-3H3,(H,21,26).
What are the key properties of 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide?
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 415.59 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9317572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).