2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C15H18N4O2S2 — CID 2611782

IUPAC2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C15H18N4O2S2/c1-21-12-7-3-2-6-11(12)16-14-17-18-15(23-14)22-10-13(20)19-8-4-5-9-19/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,17)
InChIKeyDWLFIUXZAPCUFW-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.00
Rot. Bonds6

About 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2611782) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2611782
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1
InChIInChI=1S/C15H18N4O2S2/c1-21-12-7-3-2-6-11(12)16-14-17-18-15(23-14)22-10-13(20)19-8-4-5-9-19/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,17)
InChIKeyDWLFIUXZAPCUFW-UHFFFAOYSA-N
XLogP3.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2611782) is 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1.
What is the InChIKey of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DWLFIUXZAPCUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-21-12-7-3-2-6-11(12)16-14-17-18-15(23-14)22-10-13(20)19-8-4-5-9-19/h2-3,6-7H,4-5,8-10H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 350.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2611782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).