(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine

C12H14BrN3O2S — CID 99857580

IUPAC(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc(-c2ccc(Br)o2)no1)[C@H]1CCSC1
InChIInChI=1S/C12H14BrN3O2S/c1-16(8-4-5-19-7-8)6-11-14-12(15-18-11)9-2-3-10(13)17-9/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeySSGHEXXVKKWARN-QMMMGPOBSA-N
MW344.23 g/mol
LogP3.03
Rot. Bonds4

About (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine

(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine (PubChem CID 99857580) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
PubChem CID99857580
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
SMILESCN(Cc1nc(-c2ccc(Br)o2)no1)[C@H]1CCSC1
InChIInChI=1S/C12H14BrN3O2S/c1-16(8-4-5-19-7-8)6-11-14-12(15-18-11)9-2-3-10(13)17-9/h2-3,8H,4-7H2,1H3/t8-/m0/s1
InChIKeySSGHEXXVKKWARN-QMMMGPOBSA-N
XLogP3.03
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromofuran-2-yl)methyl]-N-methylthiolan-3-amine
CID 130863024
N-[[3-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine
CID 86818297
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine
CID 84591837
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]thiolan-3-amine
CID 121020811
[5-[[methyl(thiolan-3-yl)amino]methyl]furan-2-yl]methanol
CID 115880216
3-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 154786154
N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine;hydrochloride
CID 119913147
4-N-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79114919
N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233181
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 43607543
(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842220
N-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43607304

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The IUPAC name of (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine (CID 99857580) is (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine.
What is the SMILES notation for (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The canonical SMILES for (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine is CN(Cc1nc(-c2ccc(Br)o2)no1)[C@H]1CCSC1.
What is the InChIKey of (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
The InChIKey is SSGHEXXVKKWARN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-16(8-4-5-19-7-8)6-11-14-12(15-18-11)9-2-3-10(13)17-9/h2-3,8H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine?
(3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine has a molecular weight of 344.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 99857580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).