N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide

C22H34N4O3S — CID 46020741

IUPACN-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N(CC)CC)CC1
InChIInChI=1S/C22H34N4O3S/c1-5-23-22(30)26-13-11-16(12-14-26)19(21(28)25(6-2)7-3)24-20(27)17-9-8-10-18(15-17)29-4/h8-10,15-16,19H,5-7,11-14H2,1-4H3,(H,23,30)(H,24,27)
InChIKeyYFPGDIPRGKFQQH-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide

N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 46020741) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID46020741
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
SMILESCCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N(CC)CC)CC1
InChIInChI=1S/C22H34N4O3S/c1-5-23-22(30)26-13-11-16(12-14-26)19(21(28)25(6-2)7-3)24-20(27)17-9-8-10-18(15-17)29-4/h8-10,15-16,19H,5-7,11-14H2,1-4H3,(H,23,30)(H,24,27)
InChIKeyYFPGDIPRGKFQQH-UHFFFAOYSA-N
XLogP2.27
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.27
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

N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 46020740
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 46019728
N-[(1S)-2-(diethylamino)-1-[1-(4-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198081
N-[(1S)-2-(diethylamino)-1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198067
N-[(1S)-2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93178875
N-(3-chlorophenyl)-4-[(1R)-2-(diethylamino)-1-[(3-methoxybenzoyl)amino]-2-oxoethyl]piperidine-1-carboxamide
CID 93200310
N-[(1R)-1-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 93198098
N-[(1R)-2-(diethylamino)-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-4-methoxybenzamide
CID 93197391
N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
CID 93200441
N-[2-(diethylamino)-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 46020048
3-methoxy-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198040
N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 46020733

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide (CID 46020741) is N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide is CCNC(=S)N1CCC(C(NC(=O)c2cccc(OC)c2)C(=O)N(CC)CC)CC1.
What is the InChIKey of N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is YFPGDIPRGKFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-5-23-22(30)26-13-11-16(12-14-26)19(21(28)25(6-2)7-3)24-20(27)17-9-8-10-18(15-17)29-4/h8-10,15-16,19H,5-7,11-14H2,1-4H3,(H,23,30)(H,24,27).
What are the key properties of N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide?
N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 434.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 46020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).