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

C17H23N3O2S3 — CID 7557363

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C17H23N3O2S3/c1-4-5-12(2)18-15(21)11-24-17-20-19-16(25-17)23-10-13-6-8-14(22-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyARHYPROXSCCGTJ-LBPRGKRZSA-N
MW397.59 g/mol
LogP4.24
Rot. Bonds10

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

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 7557363) has the molecular formula C17H23N3O2S3 and a molecular weight of 397.59 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
PubChem CID7557363
Molecular FormulaC17H23N3O2S3
Molecular Weight397.59 g/mol
Exact Mass397.10
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C17H23N3O2S3/c1-4-5-12(2)18-15(21)11-24-17-20-19-16(25-17)23-10-13-6-8-14(22-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyARHYPROXSCCGTJ-LBPRGKRZSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.24
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-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide (CID 7557363) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is ARHYPROXSCCGTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O2S3/c1-4-5-12(2)18-15(21)11-24-17-20-19-16(25-17)23-10-13-6-8-14(22-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 4.24, 10 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-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 7557363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).