(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone

C13H20N2O2S — CID 126839952

IUPAC(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
SMILESCCSC1CCCCN(C(=O)c2conc2C)C1
InChIInChI=1S/C13H20N2O2S/c1-3-18-11-6-4-5-7-15(8-11)13(16)12-9-17-14-10(12)2/h9,11H,3-8H2,1-2H3
InChIKeyJGUOBJFCRGQZMT-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.73
Rot. Bonds3

About (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone

(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 126839952) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
PubChem CID126839952
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
SMILESCCSC1CCCCN(C(=O)c2conc2C)C1
InChIInChI=1S/C13H20N2O2S/c1-3-18-11-6-4-5-7-15(8-11)13(16)12-9-17-14-10(12)2/h9,11H,3-8H2,1-2H3
InChIKeyJGUOBJFCRGQZMT-UHFFFAOYSA-N
XLogP2.73
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
(3-ethylsulfanylazepan-1-yl)-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 126828433
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
ethyl 4-(3-methyl-1,2-oxazole-4-carbonyl)piperazine-1-carboxylate
CID 110853959
3,8-diazabicyclo[4.2.0]octan-3-yl-(3-methyl-1,2-oxazol-4-yl)methanone
CID 68602310
1-[5-[(3R)-3-ethylsulfanylazepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 95622903
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
3-[4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 95622851
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone
CID 68933445
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
1-ethyl-8-(3-methyl-1,2-oxazole-4-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 118739664

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone (CID 126839952) is (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone is CCSC1CCCCN(C(=O)c2conc2C)C1.
What is the InChIKey of (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is JGUOBJFCRGQZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-18-11-6-4-5-7-15(8-11)13(16)12-9-17-14-10(12)2/h9,11H,3-8H2,1-2H3.
What are the key properties of (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone?
(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 268.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 126839952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).