2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole

C18H25N3OS — CID 56788100

IUPAC2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole
SMILESCCSC1CCCCN(Cc2nnc(Cc3ccccc3)o2)C1
InChIInChI=1S/C18H25N3OS/c1-2-23-16-10-6-7-11-21(13-16)14-18-20-19-17(22-18)12-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3
InChIKeyKVFRFWQNRDYSSM-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.77
Rot. Bonds6

About 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole

2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 56788100) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID56788100
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole
SMILESCCSC1CCCCN(Cc2nnc(Cc3ccccc3)o2)C1
InChIInChI=1S/C18H25N3OS/c1-2-23-16-10-6-7-11-21(13-16)14-18-20-19-17(22-18)12-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3
InChIKeyKVFRFWQNRDYSSM-UHFFFAOYSA-N
XLogP3.77
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-5-benzyl-1,3,4-oxadiazole
CID 124732368
2-benzyl-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 110653301
2-benzyl-5-[[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95331994
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine
CID 86879147
(2S)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95281618
4-[[3-(5-benzyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615380
2-benzyl-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 86879117
2-benzyl-5-[(3S)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137403
(3R,6S)-1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95621691
(3S,6S)-1-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-6-methylpiperidine-3-carboxamide
CID 95621689
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
2-benzyl-5-propyl-1,3,4-oxadiazole
CID 14949002

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole (CID 56788100) is 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole is CCSC1CCCCN(Cc2nnc(Cc3ccccc3)o2)C1.
What is the InChIKey of 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is KVFRFWQNRDYSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-23-16-10-6-7-11-21(13-16)14-18-20-19-17(22-18)12-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3.
What are the key properties of 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole?
2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 331.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3-ethylsulfanylazepan-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 56788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).