3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole

C19H27N3OS — CID 23908201

IUPAC3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCSc1ccc(CN2CCCN(Cc3cc(C)on3)CC2)cc1
InChIInChI=1S/C19H27N3OS/c1-3-24-19-7-5-17(6-8-19)14-21-9-4-10-22(12-11-21)15-18-13-16(2)23-20-18/h5-8,13H,3-4,9-12,14-15H2,1-2H3
InChIKeyOIYBBWLBGBUUMW-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.80
Rot. Bonds6

About 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 23908201) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID23908201
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCSc1ccc(CN2CCCN(Cc3cc(C)on3)CC2)cc1
InChIInChI=1S/C19H27N3OS/c1-3-24-19-7-5-17(6-8-19)14-21-9-4-10-22(12-11-21)15-18-13-16(2)23-20-18/h5-8,13H,3-4,9-12,14-15H2,1-2H3
InChIKeyOIYBBWLBGBUUMW-UHFFFAOYSA-N
XLogP3.80
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole (CID 23908201) is 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole is CCSc1ccc(CN2CCCN(Cc3cc(C)on3)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is OIYBBWLBGBUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-24-19-7-5-17(6-8-19)14-21-9-4-10-22(12-11-21)15-18-13-16(2)23-20-18/h5-8,13H,3-4,9-12,14-15H2,1-2H3.
What are the key properties of 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 345.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 23908201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).