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

C15H19N3O2S3 — CID 7557365

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C15H19N3O2S3/c1-3-8-16-13(19)10-22-15-18-17-14(23-15)21-9-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,16,19)
InChIKeySEFMWCMULMVUKX-UHFFFAOYSA-N
MW369.54 g/mol
LogP3.46
Rot. Bonds9

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

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 7557365) has the molecular formula C15H19N3O2S3 and a molecular weight of 369.54 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID7557365
Molecular FormulaC15H19N3O2S3
Molecular Weight369.54 g/mol
Exact Mass369.06
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C15H19N3O2S3/c1-3-8-16-13(19)10-22-15-18-17-14(23-15)21-9-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,16,19)
InChIKeySEFMWCMULMVUKX-UHFFFAOYSA-N
XLogP3.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 7557365) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is SEFMWCMULMVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S3/c1-3-8-16-13(19)10-22-15-18-17-14(23-15)21-9-11-4-6-12(20-2)7-5-11/h4-7H,3,8-10H2,1-2H3,(H,16,19).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 369.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 7557365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).