N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C15H19N3O2S — CID 83192086

IUPACN-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C15H19N3O2S/c1-2-16-13-10-21-9-12(13)15-17-14(18-20-15)8-19-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3
InChIKeyZNDVFKPZNUUGCH-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.46
Rot. Bonds6

About N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83192086) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83192086
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESCCNC1CSCC1c1nc(COc2ccccc2)no1
InChIInChI=1S/C15H19N3O2S/c1-2-16-13-10-21-9-12(13)15-17-14(18-20-15)8-19-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3
InChIKeyZNDVFKPZNUUGCH-UHFFFAOYSA-N
XLogP2.46
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200622
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83200820
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66235822
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191941
N-ethyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83191950
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83191951
N-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200492
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83200736
N-methyl-4-(3-propyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83201061
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83200984
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylthiolan-3-amine
CID 83201313

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83192086) is N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is CCNC1CSCC1c1nc(COc2ccccc2)no1.
What is the InChIKey of N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is ZNDVFKPZNUUGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-2-16-13-10-21-9-12(13)15-17-14(18-20-15)8-19-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3.
What are the key properties of N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 305.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83192086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).