2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C17H19N5O2S3 — CID 33404365

IUPAC2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCc2nc(-c3ccc(C)cc3)no2)s1
InChIInChI=1S/C17H19N5O2S3/c1-3-8-18-13(23)9-25-16-20-21-17(27-16)26-10-14-19-15(22-24-14)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23)
InChIKeyKUMHSVFXOGQLFI-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.81
Rot. Bonds9

About 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 33404365) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID33404365
Molecular FormulaC17H19N5O2S3
Molecular Weight421.57 g/mol
Exact Mass421.07
IUPAC Name2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCc2nc(-c3ccc(C)cc3)no2)s1
InChIInChI=1S/C17H19N5O2S3/c1-3-8-18-13(23)9-25-16-20-21-17(27-16)26-10-14-19-15(22-24-14)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23)
InChIKeyKUMHSVFXOGQLFI-UHFFFAOYSA-N
XLogP3.81
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-propylacetamide
CID 50759756
2-[[5-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 46825279
2-[[5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 32654171
2-[[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 30012375
2-[[5-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129255
1-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
CID 3164417
5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 139073448
2-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 60603757
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129243
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589017
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 33404365) is 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCc2nc(-c3ccc(C)cc3)no2)s1.
What is the InChIKey of 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is KUMHSVFXOGQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-3-8-18-13(23)9-25-16-20-21-17(27-16)26-10-14-19-15(22-24-14)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,18,23).
What are the key properties of 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 421.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 33404365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).