1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C16H19FN4OS2 — CID 8674048

IUPAC1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCCCCC1
InChIInChI=1S/C16H19FN4OS2/c17-12-6-5-7-13(10-12)18-15-19-20-16(24-15)23-11-14(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H,18,19)
InChIKeyMQEIULHVACJAFR-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.92
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 8674048) has the molecular formula C16H19FN4OS2 and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID8674048
Molecular FormulaC16H19FN4OS2
Molecular Weight366.49 g/mol
Exact Mass366.10
IUPAC Name1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCCCCC1
InChIInChI=1S/C16H19FN4OS2/c17-12-6-5-7-13(10-12)18-15-19-20-16(24-15)23-11-14(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H,18,19)
InChIKeyMQEIULHVACJAFR-UHFFFAOYSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674109
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26024525
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8633000
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 8674150
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 8674038
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17417522
N,N-diethyl-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17451366
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 8674116
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 8674048) is 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(Nc2cccc(F)c2)s1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is MQEIULHVACJAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4OS2/c17-12-6-5-7-13(10-12)18-15-19-20-16(24-15)23-11-14(22)21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2,(H,18,19).
What are the key properties of 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 8674048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).