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

C16H21N3O2S3 — CID 7557359

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)NCC(C)C)s2)cc1
InChIInChI=1S/C16H21N3O2S3/c1-11(2)8-17-14(20)10-23-16-19-18-15(24-16)22-9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20)
InChIKeyJAFLUTJNCBHLEC-UHFFFAOYSA-N
MW383.56 g/mol
LogP3.70
Rot. Bonds9

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

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 7557359) has the molecular formula C16H21N3O2S3 and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID7557359
Molecular FormulaC16H21N3O2S3
Molecular Weight383.56 g/mol
Exact Mass383.08
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)NCC(C)C)s2)cc1
InChIInChI=1S/C16H21N3O2S3/c1-11(2)8-17-14(20)10-23-16-19-18-15(24-16)22-9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20)
InChIKeyJAFLUTJNCBHLEC-UHFFFAOYSA-N
XLogP3.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.70
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-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 7557359) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide is COc1ccc(CSc2nnc(SCC(=O)NCC(C)C)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is JAFLUTJNCBHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S3/c1-11(2)8-17-14(20)10-23-16-19-18-15(24-16)22-9-12-4-6-13(21-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20).
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 383.56 g/mol, XLogP of 3.70, 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 7557359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).