2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C16H19F2N3O2S3 — CID 47502450

IUPAC2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SC(C)c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C16H19F2N3O2S3/c1-3-8-19-13(22)9-24-15-20-21-16(26-15)25-10(2)11-4-6-12(7-5-11)23-14(17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyFSQQLTCUBVMFPV-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.61
Rot. Bonds10

About 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 47502450) has the molecular formula C16H19F2N3O2S3 and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID47502450
Molecular FormulaC16H19F2N3O2S3
Molecular Weight419.54 g/mol
Exact Mass419.06
IUPAC Name2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(SC(C)c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C16H19F2N3O2S3/c1-3-8-19-13(22)9-24-15-20-21-16(26-15)25-10(2)11-4-6-12(7-5-11)23-14(17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyFSQQLTCUBVMFPV-UHFFFAOYSA-N
XLogP4.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 47502450) is 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(SC(C)c2ccc(OC(F)F)cc2)s1.
What is the InChIKey of 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is FSQQLTCUBVMFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2S3/c1-3-8-19-13(22)9-24-15-20-21-16(26-15)25-10(2)11-4-6-12(7-5-11)23-14(17)18/h4-7,10,14H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 419.54 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 47502450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).