N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid

C23H36N2O5S — CID 172896853

IUPACN-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid
SMILESCCSCCN1CC[C@](NC(=O)C2CCC(O)CC2)(c2ccccc2)[C@H](O)C1.O=CO
InChIInChI=1S/C22H34N2O3S.CH2O2/c1-2-28-15-14-24-13-12-22(20(26)16-24,18-6-4-3-5-7-18)23-21(27)17-8-10-19(25)11-9-17;2-1-3/h3-7,17,19-20,25-26H,2,8-16H2,1H3,(H,23,27);1H,(H,2,3)/t17?,19?,20-,22+;/m1./s1
InChIKeyBOOIXSYMJUIFKK-KAHZJANBSA-N
MW452.62 g/mol
LogP2.07
Rot. Bonds7

About N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid

N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid (PubChem CID 172896853) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid
PubChem CID172896853
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC NameN-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid
SMILESCCSCCN1CC[C@](NC(=O)C2CCC(O)CC2)(c2ccccc2)[C@H](O)C1.O=CO
InChIInChI=1S/C22H34N2O3S.CH2O2/c1-2-28-15-14-24-13-12-22(20(26)16-24,18-6-4-3-5-7-18)23-21(27)17-8-10-19(25)11-9-17;2-1-3/h3-7,17,19-20,25-26H,2,8-16H2,1H3,(H,23,27);1H,(H,2,3)/t17?,19?,20-,22+;/m1./s1
InChIKeyBOOIXSYMJUIFKK-KAHZJANBSA-N
XLogP2.07
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]cyclopent-3-ene-1-carboxamide
CID 171908227
1-(2-ethylsulfanylethyl)-N-phenylpiperidine-4-carboxamide
CID 56793227
formic acid;3-hydroxy-N-[(3R,4S)-3-hydroxy-1-(2-naphthalen-1-ylethyl)-4-phenylpiperidin-4-yl]propanamide
CID 172896622
N-[(3R,4S)-1-(1,4-dioxepan-6-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-5-ethyl-1,2-oxazole-3-carboxamide;formic acid
CID 172897518
N-[(3R,4R)-1-[2-(1,3-dioxan-2-yl)ethyl]-3-hydroxy-4-phenylpiperidin-4-yl]pyridine-4-carboxamide
CID 171907839
N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
CID 171913153
N-[(3R,4R)-3-hydroxy-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
CID 171914481
N-[(3R,4S)-3-hydroxy-1-(5-methylpyridine-3-carbonyl)-4-phenylpiperidin-4-yl]oxane-4-carboxamide
CID 171915150
1-cyclopropyl-N-[(3R,4S)-3-hydroxy-1-[2-(2-oxo-1H-imidazol-3-yl)ethyl]-4-phenylpiperidin-4-yl]pyrrole-2-carboxamide
CID 171911014
N-[(3R,4S)-3-hydroxy-1-[2-(1H-imidazol-2-yl)ethyl]-4-phenylpiperidin-4-yl]furan-2-carboxamide
CID 171913319
N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-1-propan-2-ylpyrazole-4-carboxamide
CID 171910832
N-[(3R,4S)-3-hydroxy-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperidin-4-yl]-2-pyridin-4-ylacetamide
CID 171908154

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid?
The IUPAC name of N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid (CID 172896853) is N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid.
What is the SMILES notation for N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid?
The canonical SMILES for N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid is CCSCCN1CC[C@](NC(=O)C2CCC(O)CC2)(c2ccccc2)[C@H](O)C1.O=CO.
What is the InChIKey of N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid?
The InChIKey is BOOIXSYMJUIFKK-KAHZJANBSA-N. The full InChI is InChI=1S/C22H34N2O3S.CH2O2/c1-2-28-15-14-24-13-12-22(20(26)16-24,18-6-4-3-5-7-18)23-21(27)17-8-10-19(25)11-9-17;2-1-3/h3-7,17,19-20,25-26H,2,8-16H2,1H3,(H,23,27);1H,(H,2,3)/t17?,19?,20-,22+;/m1./s1.
What are the key properties of N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid?
N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid has a molecular weight of 452.62 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-ethylsulfanylethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-4-hydroxycyclohexane-1-carboxamide;formic acid is sourced from PubChem (CID 172896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).