(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C22H28N2O3S — CID 32695368

IUPAC(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCc2cccs2)[C@H]1c1ccccc1OC
InChIInChI=1S/C22H28N2O3S/c1-3-4-13-24-20(25)12-11-18(22(26)23-15-16-8-7-14-28-16)21(24)17-9-5-6-10-19(17)27-2/h5-10,14,18,21H,3-4,11-13,15H2,1-2H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyDGZRPOJNCNVANC-GHTZIAJQSA-N
MW400.54 g/mol
LogP4.15
Rot. Bonds8

About (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 32695368) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID32695368
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)NCc2cccs2)[C@H]1c1ccccc1OC
InChIInChI=1S/C22H28N2O3S/c1-3-4-13-24-20(25)12-11-18(22(26)23-15-16-8-7-14-28-16)21(24)17-9-5-6-10-19(17)27-2/h5-10,14,18,21H,3-4,11-13,15H2,1-2H3,(H,23,26)/t18-,21+/m0/s1
InChIKeyDGZRPOJNCNVANC-GHTZIAJQSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 32695368) is (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)NCc2cccs2)[C@H]1c1ccccc1OC.
What is the InChIKey of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is DGZRPOJNCNVANC-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-3-4-13-24-20(25)12-11-18(22(26)23-15-16-8-7-14-28-16)21(24)17-9-5-6-10-19(17)27-2/h5-10,14,18,21H,3-4,11-13,15H2,1-2H3,(H,23,26)/t18-,21+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 32695368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).