N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide

C23H33N5O5S — CID 3240233

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1
InChIInChI=1S/C23H33N5O5S/c1-4-27(19-8-5-7-16(2)15-19)12-6-11-24-21(29)18-9-13-28(14-10-18)34(32,33)20-17(3)25-23(31)26-22(20)30/h5,7-8,15,18H,4,6,9-14H2,1-3H3,(H,24,29)(H2,25,26,30,31)
InChIKeyGOIMQEDDXMLXJB-UHFFFAOYSA-N
MW491.61 g/mol
LogP1.11
Rot. Bonds9

About N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 3240233) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID3240233
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1
InChIInChI=1S/C23H33N5O5S/c1-4-27(19-8-5-7-16(2)15-19)12-6-11-24-21(29)18-9-13-28(14-10-18)34(32,33)20-17(3)25-23(31)26-22(20)30/h5,7-8,15,18H,4,6,9-14H2,1-3H3,(H,24,29)(H2,25,26,30,31)
InChIKeyGOIMQEDDXMLXJB-UHFFFAOYSA-N
XLogP1.11
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-phenyl-4-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 4843067
5-{[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl}-2-hydroxy-6-methylpyrimidin-4(3H)-one
CID 4071560
N-(4-ethylphenyl)-1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide
CID 6621534
1-Methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10223183
N~1~-cycloheptyl-N~2~-(3,5-dimethylphenyl)-N~2~-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]glycinamide
CID 16194482
3-[1-(3-Acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610116
N-{3-[butyl(phenyl)amino]propyl}-1-(ethylsulfonyl)piperidine-4-carboxamide
CID 3235905
N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3241674
5-[(3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl}piperidin-1-yl)sulfonyl]-6-methylpyrimidine-2,4(1H,3H)-dione
CID 3243195
N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3245067
1,3,6-Trimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 5310251
1,3-dimethyl-5-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)sulfonyl)pyrimidine-2,4(1H,3H)-dione
CID 5310357

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide (CID 3240233) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide is CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is GOIMQEDDXMLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-4-27(19-8-5-7-16(2)15-19)12-6-11-24-21(29)18-9-13-28(14-10-18)34(32,33)20-17(3)25-23(31)26-22(20)30/h5,7-8,15,18H,4,6,9-14H2,1-3H3,(H,24,29)(H2,25,26,30,31).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).