4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine

C15H18BrN3OS — CID 83191951

IUPAC4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3OS/c1-2-17-13-9-21-8-12(13)15-18-14(19-20-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3
InChIKeyYVLSKXYRMVQSLQ-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.23
Rot. Bonds5

About 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine

4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine (PubChem CID 83191951) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
PubChem CID83191951
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
SMILESCCNC1CSCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H18BrN3OS/c1-2-17-13-9-21-8-12(13)15-18-14(19-20-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3
InChIKeyYVLSKXYRMVQSLQ-UHFFFAOYSA-N
XLogP3.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethyloxolan-3-amine
CID 66246266
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394
4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201686
4-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83200820
N-ethyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83192086
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-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200548
N-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200492
4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylthiolan-3-amine
CID 83201313

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The IUPAC name of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine (CID 83191951) is 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine.
What is the SMILES notation for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The canonical SMILES for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine is CCNC1CSCC1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
The InChIKey is YVLSKXYRMVQSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-2-17-13-9-21-8-12(13)15-18-14(19-20-15)7-10-3-5-11(16)6-4-10/h3-6,12-13,17H,2,7-9H2,1H3.
What are the key properties of 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine?
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine has a molecular weight of 368.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine is sourced from PubChem (CID 83191951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).