N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide

C21H31N5O3S — CID 3241696

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1cccc(C)c1
InChIInChI=1S/C21H31N5O3S/c1-3-25(19-7-4-6-17(2)14-19)11-5-10-23-21(27)18-8-12-26(13-9-18)30(28,29)20-15-22-16-24-20/h4,6-7,14-16,18H,3,5,8-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyZUUJTNWCWKDGMY-UHFFFAOYSA-N
MW433.58 g/mol
LogP2.15
Rot. Bonds9

About N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 3241696) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
PubChem CID3241696
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1cccc(C)c1
InChIInChI=1S/C21H31N5O3S/c1-3-25(19-7-4-6-17(2)14-19)11-5-10-23-21(27)18-8-12-26(13-9-18)30(28,29)20-15-22-16-24-20/h4,6-7,14-16,18H,3,5,8-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyZUUJTNWCWKDGMY-UHFFFAOYSA-N
XLogP2.15
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-ylsulfonyl)-4-phenylpiperazine
CID 11957294
4-[4-[benzenesulfonyl(1H-imidazol-5-ylmethyl)amino]phenyl]-N-benzylpiperazine-1-carboxamide
CID 44282638
N-(3,5-dimethylphenyl)-2-[1H-imidazol-5-ylsulfonyl(methyl)amino]acetamide
CID 3238319
N~2~-(1H-imidazol-4-ylsulfonyl)-N~2~-methyl-N~1~-(3-methylphenyl)glycinamide
CID 3238708
[1-(1H-imidazol-4-ylsulfonyl)-3-piperidyl][3-methyl-4-(3-methylphenyl)piperazino]methanone
CID 3239840
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-methyl-1H-imidazole-4-sulfonamide
CID 3240199
N-{2-[benzyl(methyl)amino]ethyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3240457
N-{3-[ethyl(phenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3242361
2-{[1-(1H-imidazol-4-ylsulfonyl)piperidin-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3243024
N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 3658049
1-(1H-imidazol-5-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 5307129
(4-benzylpiperazin-1-yl)-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
CID 5307287

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide (CID 3241696) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide is CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is ZUUJTNWCWKDGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-3-25(19-7-4-6-17(2)14-19)11-5-10-23-21(27)18-8-12-26(13-9-18)30(28,29)20-15-22-16-24-20/h4,6-7,14-16,18H,3,5,8-13H2,1-2H3,(H,22,24)(H,23,27).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3241696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).