(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane

C15H18N2O2S2 — CID 165059195

IUPAC(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane
SMILESCNCC[C@H](Oc1cccc2ccoc12)c1nccs1.S
InChIInChI=1S/C15H16N2O2S.H2S/c1-16-7-5-13(15-17-8-10-20-15)19-12-4-2-3-11-6-9-18-14(11)12;/h2-4,6,8-10,13,16H,5,7H2,1H3;1H2/t13-;/m0./s1
InChIKeyQXRCJPISQGZBMR-ZOWNYOTGSA-N
MW322.46 g/mol
LogP3.73
Rot. Bonds6

About (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane

(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane (PubChem CID 165059195) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane.

Molecular Properties

Compound Name(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane
PubChem CID165059195
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Name(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane
SMILESCNCC[C@H](Oc1cccc2ccoc12)c1nccs1.S
InChIInChI=1S/C15H16N2O2S.H2S/c1-16-7-5-13(15-17-8-10-20-15)19-12-4-2-3-11-6-9-18-14(11)12;/h2-4,6,8-10,13,16H,5,7H2,1H3;1H2/t13-;/m0./s1
InChIKeyQXRCJPISQGZBMR-ZOWNYOTGSA-N
XLogP3.73
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane?
The IUPAC name of (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane (CID 165059195) is (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane.
What is the SMILES notation for (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane?
The canonical SMILES for (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane is CNCC[C@H](Oc1cccc2ccoc12)c1nccs1.S.
What is the InChIKey of (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane?
The InChIKey is QXRCJPISQGZBMR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H16N2O2S.H2S/c1-16-7-5-13(15-17-8-10-20-15)19-12-4-2-3-11-6-9-18-14(11)12;/h2-4,6,8-10,13,16H,5,7H2,1H3;1H2/t13-;/m0./s1.
What are the key properties of (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane?
(3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane has a molecular weight of 322.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzofuran-7-yloxy)-N-methyl-3-(1,3-thiazol-2-yl)propan-1-amine;sulfane is sourced from PubChem (CID 165059195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).