N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide

C22H34N4O3S — CID 93200421

IUPACN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)NCCCOC)CC1
InChIInChI=1S/C22H34N4O3S/c1-4-23-22(30)26-13-10-17(11-14-26)19(21(28)24-12-7-15-29-3)25-20(27)18-9-6-5-8-16(18)2/h5-6,8-9,17,19H,4,7,10-15H2,1-3H3,(H,23,30)(H,24,28)(H,25,27)/t19-/m1/s1
InChIKeyBJKFZTJLWSXXKB-LJQANCHMSA-N
MW434.61 g/mol
LogP1.85
Rot. Bonds9

About N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide

N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 93200421) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID93200421
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)NCCCOC)CC1
InChIInChI=1S/C22H34N4O3S/c1-4-23-22(30)26-13-10-17(11-14-26)19(21(28)24-12-7-15-29-3)25-20(27)18-9-6-5-8-16(18)2/h5-6,8-9,17,19H,4,7,10-15H2,1-3H3,(H,23,30)(H,24,28)(H,25,27)/t19-/m1/s1
InChIKeyBJKFZTJLWSXXKB-LJQANCHMSA-N
XLogP1.85
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-2-methylbenzamide
CID 93200425
N-[2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019129
N-[(1R)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93196594
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196589
N-[1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 42840222
N-[(1R)-1-(1-benzoylpiperidin-4-yl)-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196580
N-[1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46020822
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
4-[(1S)-1-benzamido-2-(3-methoxypropylamino)-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93183233
N-[(1R)-1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196592
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196576
2-fluoro-N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93196391

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide (CID 93200421) is N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide is CCNC(=S)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)NCCCOC)CC1.
What is the InChIKey of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is BJKFZTJLWSXXKB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-4-23-22(30)26-13-10-17(11-14-26)19(21(28)24-12-7-15-29-3)25-20(27)18-9-6-5-8-16(18)2/h5-6,8-9,17,19H,4,7,10-15H2,1-3H3,(H,23,30)(H,24,28)(H,25,27)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide?
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 434.61 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93200421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).