1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one

C26H32N4O4S2 — CID 56675316

IUPAC1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
SMILESCOCCn1c(-c2ccccc2)cnc1SCC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H32N4O4S2/c1-34-17-16-30-25(21-8-4-2-5-9-21)19-28-26(30)35-20-23(31)18-27-22-10-12-24(13-11-22)36(32,33)29-14-6-3-7-15-29/h2,4-5,8-13,19,27H,3,6-7,14-18,20H2,1H3
InChIKeyIFIFPOXIVQHJMU-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.14
Rot. Bonds12

About 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one

1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one (PubChem CID 56675316) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
PubChem CID56675316
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Name1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
SMILESCOCCn1c(-c2ccccc2)cnc1SCC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C26H32N4O4S2/c1-34-17-16-30-25(21-8-4-2-5-9-21)19-28-26(30)35-20-23(31)18-27-22-10-12-24(13-11-22)36(32,33)29-14-6-3-7-15-29/h2,4-5,8-13,19,27H,3,6-7,14-18,20H2,1H3
InChIKeyIFIFPOXIVQHJMU-UHFFFAOYSA-N
XLogP4.14
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3212445
1-[5-(4-chlorophenyl)-1-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one
CID 56668428
(2S)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 40795328
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
N-[(1S)-1-phenylethyl]-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083684
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
2-(2-methoxyethylsulfanyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3158240
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863
2-(2-methoxyethylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2218483
2-[[5-[1-(benzenesulfonyl)piperidin-3-yl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17349621
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(4-methylphenyl)acetamide
CID 31054307
4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The IUPAC name of 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one (CID 56675316) is 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The canonical SMILES for 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one is COCCn1c(-c2ccccc2)cnc1SCC(=O)CNc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
The InChIKey is IFIFPOXIVQHJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-34-17-16-30-25(21-8-4-2-5-9-21)19-28-26(30)35-20-23(31)18-27-22-10-12-24(13-11-22)36(32,33)29-14-6-3-7-15-29/h2,4-5,8-13,19,27H,3,6-7,14-18,20H2,1H3.
What are the key properties of 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one?
1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one has a molecular weight of 528.70 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]sulfanyl-3-(4-piperidin-1-ylsulfonylanilino)propan-2-one is sourced from PubChem (CID 56675316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).