N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide

C21H32N4O4S — CID 46020733

IUPACN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2ccc(OC)cc2)C(=O)NCCOC)CC1
InChIInChI=1S/C21H32N4O4S/c1-4-22-21(30)25-12-9-15(10-13-25)18(20(27)23-11-14-28-2)24-19(26)16-5-7-17(29-3)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,30)(H,23,27)(H,24,26)
InChIKeyLENKFNDYRTXTJF-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.16
Rot. Bonds9

About N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide

N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide (PubChem CID 46020733) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
PubChem CID46020733
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC NameN-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2ccc(OC)cc2)C(=O)NCCOC)CC1
InChIInChI=1S/C21H32N4O4S/c1-4-22-21(30)25-12-9-15(10-13-25)18(20(27)23-11-14-28-2)24-19(26)16-5-7-17(29-3)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,30)(H,23,27)(H,24,26)
InChIKeyLENKFNDYRTXTJF-UHFFFAOYSA-N
XLogP1.16
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019487
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46019486
N-[(1S)-2-(2-methoxyethylamino)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199700
N-[(1R)-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 93196576
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 46020740
N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 93199723
N-[(1R)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(3-methoxypropylamino)-2-oxoethyl]-2-methylbenzamide
CID 93200421
N-[(1R)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 93199318
4-[(1R)-2-(2-methoxyethylamino)-1-[(4-methylbenzoyl)amino]-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200107
N-[(1S)-1-(1-acetylpiperidin-4-yl)-2-(cyclopropylamino)-2-oxoethyl]-4-methoxybenzamide
CID 93197604
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]benzamide
CID 93200487
4-methoxy-N-[2-(3-methoxypropylamino)-2-oxo-1-[1-(3-phenylpropanoyl)piperidin-4-yl]ethyl]benzamide
CID 46019541

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide (CID 46020733) is N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide is CCNC(=S)N1CCC(C(NC(=O)c2ccc(OC)cc2)C(=O)NCCOC)CC1.
What is the InChIKey of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is LENKFNDYRTXTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-4-22-21(30)25-12-9-15(10-13-25)18(20(27)23-11-14-28-2)24-19(26)16-5-7-17(29-3)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3,(H,22,30)(H,23,27)(H,24,26).
What are the key properties of N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide?
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 436.58 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 46020733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).