(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C21H26N2O3S — CID 52892748

IUPAC(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCOC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1
InChIInChI=1S/C21H26N2O3S/c1-14-6-8-16(9-7-14)23-19(24)11-10-17(20(23)18-5-4-12-27-18)21(25)22-15(2)13-26-3/h4-9,12,15,17,20H,10-11,13H2,1-3H3,(H,22,25)/t15-,17+,20+/m0/s1
InChIKeyDACVRVGZWGQNPZ-XAUMDUMWSA-N
MW386.52 g/mol
LogP3.69
Rot. Bonds6

About (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 52892748) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
PubChem CID52892748
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
SMILESCOC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1
InChIInChI=1S/C21H26N2O3S/c1-14-6-8-16(9-7-14)23-19(24)11-10-17(20(23)18-5-4-12-27-18)21(25)22-15(2)13-26-3/h4-9,12,15,17,20H,10-11,13H2,1-3H3,(H,22,25)/t15-,17+,20+/m0/s1
InChIKeyDACVRVGZWGQNPZ-XAUMDUMWSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 52892748) is (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is COC[C@H](C)NC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1.
What is the InChIKey of (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
The InChIKey is DACVRVGZWGQNPZ-XAUMDUMWSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14-6-8-16(9-7-14)23-19(24)11-10-17(20(23)18-5-4-12-27-18)21(25)22-15(2)13-26-3/h4-9,12,15,17,20H,10-11,13H2,1-3H3,(H,22,25)/t15-,17+,20+/m0/s1.
What are the key properties of (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?
(2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(2S)-1-methoxypropan-2-yl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 52892748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).