(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

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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).