N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide

C22H32N4O2S — CID 93200425

IUPACN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
SMILESCCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-3-23-22(29)26-14-10-17(11-15-26)19(21(28)25-12-6-7-13-25)24-20(27)18-9-5-4-8-16(18)2/h4-5,8-9,17,19H,3,6-7,10-15H2,1-2H3,(H,23,29)(H,24,27)/t19-/m1/s1
InChIKeyBFFGGUKJGGHPSX-LJQANCHMSA-N
MW416.59 g/mol
LogP2.32
Rot. Bonds5

About N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide

N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide (PubChem CID 93200425) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
PubChem CID93200425
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC NameN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
SMILESCCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H32N4O2S/c1-3-23-22(29)26-14-10-17(11-15-26)19(21(28)25-12-6-7-13-25)24-20(27)18-9-5-4-8-16(18)2/h4-5,8-9,17,19H,3,6-7,10-15H2,1-2H3,(H,23,29)(H,24,27)/t19-/m1/s1
InChIKeyBFFGGUKJGGHPSX-LJQANCHMSA-N
XLogP2.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-acetylpiperidin-4-yl)-2-oxo-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 46019084
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 93196523
2-methyl-N-[1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 46019100
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93200421
2-methyl-N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93196510
2-methyl-N-[(1S)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-piperidin-1-ylethyl]benzamide
CID 93196527
2-methyl-N-[2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]-2-piperidin-1-ylethyl]benzamide
CID 46019098
2-methyl-N-[(1S)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]benzamide
CID 93198018
4-[(1S)-1-[(2-chlorobenzoyl)amino]-2-oxo-2-piperidin-1-ylethyl]-N-ethylpiperidine-1-carboxamide
CID 93200202
2-methyl-N-[2-oxo-2-piperidin-1-yl-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]ethyl]benzamide
CID 46019086
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
CID 93198013
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 46020740

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide (CID 93200425) is N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide is CCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)N2CCCC2)CC1.
What is the InChIKey of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide?
The InChIKey is BFFGGUKJGGHPSX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-3-23-22(29)26-14-10-17(11-15-26)19(21(28)25-12-6-7-13-25)24-20(27)18-9-5-4-8-16(18)2/h4-5,8-9,17,19H,3,6-7,10-15H2,1-2H3,(H,23,29)(H,24,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide?
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide has a molecular weight of 416.59 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide is sourced from PubChem (CID 93200425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).