(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide

C21H34N2O3S — CID 163703815

IUPAC(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide
SMILESCC[C@H](C)C[C@H]1CCN[C@@H](C(=O)N[C@@H](CO)[C@@H](O)c2ccc(SC)cc2)C1
InChIInChI=1S/C21H34N2O3S/c1-4-14(2)11-15-9-10-22-18(12-15)21(26)23-19(13-24)20(25)16-5-7-17(27-3)8-6-16/h5-8,14-15,18-20,22,24-25H,4,9-13H2,1-3H3,(H,23,26)/t14-,15+,18+,19-,20-/m0/s1
InChIKeyKDHXSHMPILFULV-OGIZJXODSA-N
MW394.58 g/mol
LogP2.72
Rot. Bonds9

About (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide

(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide (PubChem CID 163703815) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide
PubChem CID163703815
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC Name(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide
SMILESCC[C@H](C)C[C@H]1CCN[C@@H](C(=O)N[C@@H](CO)[C@@H](O)c2ccc(SC)cc2)C1
InChIInChI=1S/C21H34N2O3S/c1-4-14(2)11-15-9-10-22-18(12-15)21(26)23-19(13-24)20(25)16-5-7-17(27-3)8-6-16/h5-8,14-15,18-20,22,24-25H,4,9-13H2,1-3H3,(H,23,26)/t14-,15+,18+,19-,20-/m0/s1
InChIKeyKDHXSHMPILFULV-OGIZJXODSA-N
XLogP2.72
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-dihydroxybutan-2-yl)-4-(2-methylbutyl)piperidine-2-carboxamide
CID 123499970
N-(1,3-dihydroxypropan-2-yl)-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide
CID 163850863
N-[(1R,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-4-[2-(4-methylcyclohexyl)ethyl]piperidine-2-carboxamide
CID 140659217
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-4-phenylpiperidine-2-carboxamide
CID 140659220
ethyl N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]carbamate
CID 10924124
4-ethyl-N-(4-hydroxy-3-methylbutan-2-yl)piperidine-2-carboxamide
CID 114429550
N-[1-(4-methylsulfanylphenyl)ethyl]piperidine-2-carboxamide
CID 43705280
4-ethyl-N-(3-methylbutan-2-yl)piperidine-2-carboxamide
CID 114428012
4-ethyl-N-(1-phenylethyl)piperidine-2-carboxamide
CID 114427805
4-ethyl-N-(1-hydroxybutan-2-yl)piperidine-2-carboxamide
CID 114428056
N-[1-(4-ethylsulfanylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 119318058
N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-methylbenzamide
CID 11278979

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide (CID 163703815) is (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide is CC[C@H](C)C[C@H]1CCN[C@@H](C(=O)N[C@@H](CO)[C@@H](O)c2ccc(SC)cc2)C1.
What is the InChIKey of (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide?
The InChIKey is KDHXSHMPILFULV-OGIZJXODSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-4-14(2)11-15-9-10-22-18(12-15)21(26)23-19(13-24)20(25)16-5-7-17(27-3)8-6-16/h5-8,14-15,18-20,22,24-25H,4,9-13H2,1-3H3,(H,23,26)/t14-,15+,18+,19-,20-/m0/s1.
What are the key properties of (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide?
(2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide has a molecular weight of 394.58 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-4-[(2S)-2-methylbutyl]piperidine-2-carboxamide is sourced from PubChem (CID 163703815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).