1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol

C18H27N3O2S — CID 133491384

IUPAC1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol
SMILESCC(C)Cc1nsc(N2CCCCCC2CC(O)c2ccco2)n1
InChIInChI=1S/C18H27N3O2S/c1-13(2)11-17-19-18(24-20-17)21-9-5-3-4-7-14(21)12-15(22)16-8-6-10-23-16/h6,8,10,13-15,22H,3-5,7,9,11-12H2,1-2H3
InChIKeyCSCQTBKNQADUIB-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.20
Rot. Bonds6

About 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol

1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol (PubChem CID 133491384) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol
PubChem CID133491384
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol
SMILESCC(C)Cc1nsc(N2CCCCCC2CC(O)c2ccco2)n1
InChIInChI=1S/C18H27N3O2S/c1-13(2)11-17-19-18(24-20-17)21-9-5-3-4-7-14(21)12-15(22)16-8-6-10-23-16/h6,8,10,13-15,22H,3-5,7,9,11-12H2,1-2H3
InChIKeyCSCQTBKNQADUIB-UHFFFAOYSA-N
XLogP4.20
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-yl)-2-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]ethanol
CID 133430157
(1S)-1-(furan-2-yl)-2-[(2S)-1-(1,2-oxazol-3-ylmethyl)azepan-2-yl]ethanol
CID 97078677
(1R)-1-(furan-2-yl)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-2-yl]ethanol
CID 97078670
(1S)-1-(furan-2-yl)-2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-2-yl]ethanol
CID 97224996
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
(1S)-2-[(2S)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
CID 124872222
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
(1R)-2-[(2S)-1-[(1-cyclopropyltetrazol-5-yl)methyl]azepan-2-yl]-1-(furan-2-yl)ethanol
CID 97078680
5-(4-cyclohexylpiperazin-1-yl)-3-(2-methylpropyl)-1,2,4-thiadiazole
CID 133493059
[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
2-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 167964277
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 97240205

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol?
The IUPAC name of 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol (CID 133491384) is 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol.
What is the SMILES notation for 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol?
The canonical SMILES for 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol is CC(C)Cc1nsc(N2CCCCCC2CC(O)c2ccco2)n1.
What is the InChIKey of 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol?
The InChIKey is CSCQTBKNQADUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)11-17-19-18(24-20-17)21-9-5-3-4-7-14(21)12-15(22)16-8-6-10-23-16/h6,8,10,13-15,22H,3-5,7,9,11-12H2,1-2H3.
What are the key properties of 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol?
1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol has a molecular weight of 349.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]azepan-2-yl]ethanol is sourced from PubChem (CID 133491384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).