1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

C17H20FN3O2S2 — CID 51258731

IUPAC1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(NCC2CCCO2)s1)c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2S2/c18-13-7-5-12(6-8-13)15(22)4-2-10-24-17-21-20-16(25-17)19-11-14-3-1-9-23-14/h5-8,14H,1-4,9-11H2,(H,19,20)
InChIKeyDBTIKNDITOCGTJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.02
Rot. Bonds9

About 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one

1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 51258731) has the molecular formula C17H20FN3O2S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
PubChem CID51258731
Molecular FormulaC17H20FN3O2S2
Molecular Weight381.50 g/mol
Exact Mass381.10
IUPAC Name1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
SMILESO=C(CCCSc1nnc(NCC2CCCO2)s1)c1ccc(F)cc1
InChIInChI=1S/C17H20FN3O2S2/c18-13-7-5-12(6-8-13)15(22)4-2-10-24-17-21-20-16(25-17)19-11-14-3-1-9-23-14/h5-8,14H,1-4,9-11H2,(H,19,20)
InChIKeyDBTIKNDITOCGTJ-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
1-(4-fluorophenyl)-4-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2501781
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9292618
2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7385232
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
N-[(4-fluorophenyl)methyl]-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 40843550
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 46540448
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55753317
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
5-[3-(1,3-benzoxazol-2-yl)propylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 47059796

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one (CID 51258731) is 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(NCC2CCCO2)s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
The InChIKey is DBTIKNDITOCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S2/c18-13-7-5-12(6-8-13)15(22)4-2-10-24-17-21-20-16(25-17)19-11-14-3-1-9-23-14/h5-8,14H,1-4,9-11H2,(H,19,20).
What are the key properties of 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one?
1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 381.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 51258731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).