N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide

C23H34N4O3S — CID 46020740

IUPACN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H34N4O3S/c1-3-24-23(31)27-14-10-17(11-15-27)20(22(29)26-12-5-4-6-13-26)25-21(28)18-8-7-9-19(16-18)30-2/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyBPUHYEQTYBGRKV-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.41
Rot. Bonds6

About N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide

N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide (PubChem CID 46020740) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
PubChem CID46020740
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC NameN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H34N4O3S/c1-3-24-23(31)27-14-10-17(11-15-27)20(22(29)26-12-5-4-6-13-26)25-21(28)18-8-7-9-19(16-18)30-2/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyBPUHYEQTYBGRKV-UHFFFAOYSA-N
XLogP2.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198040
N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46020741
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 93198046
N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
CID 93200441
3-methoxy-N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]benzamide
CID 93198371
4-[(1R)-1-[(3-methoxybenzoyl)amino]-2-oxo-2-pyrrolidin-1-ylethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200337
3-methoxy-N-[(1R)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198280
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46020733
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 46019728
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
CID 93200425
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002
3-methoxy-N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-(propylamino)ethyl]benzamide
CID 42840353

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide?
The IUPAC name of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide (CID 46020740) is N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide is CCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide?
The InChIKey is BPUHYEQTYBGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-3-24-23(31)27-14-10-17(11-15-27)20(22(29)26-12-5-4-6-13-26)25-21(28)18-8-7-9-19(16-18)30-2/h7-9,16-17,20H,3-6,10-15H2,1-2H3,(H,24,31)(H,25,28).
What are the key properties of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide?
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide has a molecular weight of 446.62 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide is sourced from PubChem (CID 46020740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).