N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide

C23H29N3O3S — CID 26386271

IUPACN-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-25(15-17-7-9-19(30-2)10-8-17)22(28)16-26-13-11-18(12-14-26)23(29)24-20-5-3-4-6-21(20)27/h3-10,18,27H,11-16H2,1-2H3,(H,24,29)
InChIKeyOIBBWNMHEVYAHV-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.42
Rot. Bonds7

About N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide

N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 26386271) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID26386271
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-25(15-17-7-9-19(30-2)10-8-17)22(28)16-26-13-11-18(12-14-26)23(29)24-20-5-3-4-6-21(20)27/h3-10,18,27H,11-16H2,1-2H3,(H,24,29)
InChIKeyOIBBWNMHEVYAHV-UHFFFAOYSA-N
XLogP3.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 111442763
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 9131357
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8754171
3-(cyclopropanecarbonylamino)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 36784446
(3R)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538408
1-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134646
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
1-[2-(4-benzylpiperazin-1-yl)acetyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 112822850
N-benzyl-N-methyl-2-[3-(methylamino)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119905657
1-[2-[[(1R)-1,2-diphenylethyl]amino]-2-oxoethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 25377837

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide (CID 26386271) is N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide is CSc1ccc(CN(C)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1.
What is the InChIKey of N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is OIBBWNMHEVYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-25(15-17-7-9-19(30-2)10-8-17)22(28)16-26-13-11-18(12-14-26)23(29)24-20-5-3-4-6-21(20)27/h3-10,18,27H,11-16H2,1-2H3,(H,24,29).
What are the key properties of N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide?
N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 26386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).