2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C22H26N4OS3 — CID 17475911

IUPAC2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nn(CN(C)C(c2ccccc2)c2ccccc2)c(=S)s1
InChIInChI=1S/C22H26N4OS3/c1-3-14-23-19(27)15-29-21-24-26(22(28)30-21)16-25(2)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,3,14-16H2,1-2H3,(H,23,27)
InChIKeyQXLKVEFCFQHHFI-UHFFFAOYSA-N
MW458.68 g/mol
LogP4.97
Rot. Bonds10

About 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 17475911) has the molecular formula C22H26N4OS3 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID17475911
Molecular FormulaC22H26N4OS3
Molecular Weight458.68 g/mol
Exact Mass458.13
IUPAC Name2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nn(CN(C)C(c2ccccc2)c2ccccc2)c(=S)s1
InChIInChI=1S/C22H26N4OS3/c1-3-14-23-19(27)15-29-21-24-26(22(28)30-21)16-25(2)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,3,14-16H2,1-2H3,(H,23,27)
InChIKeyQXLKVEFCFQHHFI-UHFFFAOYSA-N
XLogP4.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 54.97
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

N-methyl-4-[[methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323700
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9322302
2-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 60603757
N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 8522744
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
2-[[5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 9376596
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-5-(2-methylpropylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 9284820
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide
CID 24505272
3,3-diphenyl-N-propylpropanamide
CID 4638647

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 17475911) is 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nn(CN(C)C(c2ccccc2)c2ccccc2)c(=S)s1.
What is the InChIKey of 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is QXLKVEFCFQHHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS3/c1-3-14-23-19(27)15-29-21-24-26(22(28)30-21)16-25(2)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,20H,3,14-16H2,1-2H3,(H,23,27).
What are the key properties of 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 458.68 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 17475911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).