1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide

C23H34N6O4S — CID 5307441

IUPAC1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1
InChIInChI=1S/C23H34N6O4S/c1-33-21-7-5-20(6-8-21)28-14-12-27(13-15-28)10-3-9-25-23(30)19-4-2-11-29(17-19)34(31,32)22-16-24-18-26-22/h5-8,16,18-19H,2-4,9-15,17H2,1H3,(H,24,26)(H,25,30)
InChIKeyLCNIAVSNLNTAEV-UHFFFAOYSA-N
MW490.63 g/mol
LogP1.15
Rot. Bonds9

About 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide

1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (PubChem CID 5307441) has the molecular formula C23H34N6O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
PubChem CID5307441
Molecular FormulaC23H34N6O4S
Molecular Weight490.63 g/mol
Exact Mass490.24
IUPAC Name1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1
InChIInChI=1S/C23H34N6O4S/c1-33-21-7-5-20(6-8-21)28-14-12-27(13-15-28)10-3-9-25-23(30)19-4-2-11-29(17-19)34(31,32)22-16-24-18-26-22/h5-8,16,18-19H,2-4,9-15,17H2,1H3,(H,24,26)(H,25,30)
InChIKeyLCNIAVSNLNTAEV-UHFFFAOYSA-N
XLogP1.15
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-isopropoxyphenyl)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 45482507
1-(1H-imidazol-5-ylsulfonyl)-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 5307461
N-(3,5-dimethoxyphenyl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
CID 5307984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
CID 5308794
1-(1H-imidazol-5-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 5309093
[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 5309632
1-(1H-imidazol-5-ylsulfonyl)-4-(2-methoxyphenyl)piperazine
CID 5309722
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-1H-imidazole-5-sulfonamide
CID 9551091
[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 16020407
(1S,4S,6R)-2-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 44184500
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(4-methoxyphenyl)propanamide
CID 44406536
2-[1H-imidazol-5-ylsulfonyl(methyl)amino]-N-p-phenetyl-acetamide
CID 16011827

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide (CID 5307441) is 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide is COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4cnc[nH]4)C3)CC2)cc1.
What is the InChIKey of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?
The InChIKey is LCNIAVSNLNTAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4S/c1-33-21-7-5-20(6-8-21)28-14-12-27(13-15-28)10-3-9-25-23(30)19-4-2-11-29(17-19)34(31,32)22-16-24-18-26-22/h5-8,16,18-19H,2-4,9-15,17H2,1H3,(H,24,26)(H,25,30).
What are the key properties of 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide?
1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylsulfonyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 5307441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).