1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone

C17H30N2O2S — CID 97328408

IUPAC1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone
SMILESCC1CCN(C(=O)CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)CC1
InChIInChI=1S/C17H30N2O2S/c1-14-4-7-18(8-5-14)17(20)12-19(15-6-10-22-13-15)11-16-3-2-9-21-16/h14-16H,2-13H2,1H3/t15-,16+/m1/s1
InChIKeyKTRZSEHPTAAYEN-CVEARBPZSA-N
MW326.51 g/mol
LogP2.23
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone

1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone (PubChem CID 97328408) has the molecular formula C17H30N2O2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone
PubChem CID97328408
Molecular FormulaC17H30N2O2S
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone
SMILESCC1CCN(C(=O)CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)CC1
InChIInChI=1S/C17H30N2O2S/c1-14-4-7-18(8-5-14)17(20)12-19(15-6-10-22-13-15)11-16-3-2-9-21-16/h14-16H,2-13H2,1H3/t15-,16+/m1/s1
InChIKeyKTRZSEHPTAAYEN-CVEARBPZSA-N
XLogP2.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone (CID 97328408) is 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone is CC1CCN(C(=O)CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone?
The InChIKey is KTRZSEHPTAAYEN-CVEARBPZSA-N. The full InChI is InChI=1S/C17H30N2O2S/c1-14-4-7-18(8-5-14)17(20)12-19(15-6-10-22-13-15)11-16-3-2-9-21-16/h14-16H,2-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone has a molecular weight of 326.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[(2S)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]amino]ethanone is sourced from PubChem (CID 97328408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).