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

C17H23N3O2S3 — CID 7557353

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)N[C@H](C)C(C)C)s2)cc1
InChIInChI=1S/C17H23N3O2S3/c1-11(2)12(3)18-15(21)10-24-17-20-19-16(25-17)23-9-13-5-7-14(22-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)/t12-/m1/s1
InChIKeyYDZOWKKABHCVMU-GFCCVEGCSA-N
MW397.59 g/mol
LogP4.09
Rot. Bonds9

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

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 7557353) 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-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID7557353
Molecular FormulaC17H23N3O2S3
Molecular Weight397.59 g/mol
Exact Mass397.10
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCOc1ccc(CSc2nnc(SCC(=O)N[C@H](C)C(C)C)s2)cc1
InChIInChI=1S/C17H23N3O2S3/c1-11(2)12(3)18-15(21)10-24-17-20-19-16(25-17)23-9-13-5-7-14(22-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)/t12-/m1/s1
InChIKeyYDZOWKKABHCVMU-GFCCVEGCSA-N
XLogP4.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.09
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-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 7557353) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide is COc1ccc(CSc2nnc(SCC(=O)N[C@H](C)C(C)C)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is YDZOWKKABHCVMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2S3/c1-11(2)12(3)18-15(21)10-24-17-20-19-16(25-17)23-9-13-5-7-14(22-4)8-6-13/h5-8,11-12H,9-10H2,1-4H3,(H,18,21)/t12-/m1/s1.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 397.59 g/mol, XLogP of 4.09, 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-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 7557353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).