1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one

C27H35N3O5S — CID 59840184

IUPAC1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCCC4)cc3)C(=O)C2)cc1
InChIInChI=1S/C27H35N3O5S/c1-36(33,34)25-13-7-22(8-14-25)27(32)29-18-19-30(26(31)21-29)23-9-11-24(12-10-23)35-20-6-17-28-15-4-2-3-5-16-28/h7-14H,2-6,15-21H2,1H3
InChIKeyMBGVRDVCCYXWNN-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.22
Rot. Bonds8

About 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one

1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one (PubChem CID 59840184) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
PubChem CID59840184
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCCC4)cc3)C(=O)C2)cc1
InChIInChI=1S/C27H35N3O5S/c1-36(33,34)25-13-7-22(8-14-25)27(32)29-18-19-30(26(31)21-29)23-9-11-24(12-10-23)35-20-6-17-28-15-4-2-3-5-16-28/h7-14H,2-6,15-21H2,1H3
InChIKeyMBGVRDVCCYXWNN-UHFFFAOYSA-N
XLogP3.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one
CID 15987279
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one?
The IUPAC name of 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one (CID 59840184) is 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one.
What is the SMILES notation for 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one?
The canonical SMILES for 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one is CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCCC4)cc3)C(=O)C2)cc1.
What is the InChIKey of 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one?
The InChIKey is MBGVRDVCCYXWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-36(33,34)25-13-7-22(8-14-25)27(32)29-18-19-30(26(31)21-29)23-9-11-24(12-10-23)35-20-6-17-28-15-4-2-3-5-16-28/h7-14H,2-6,15-21H2,1H3.
What are the key properties of 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one?
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one has a molecular weight of 513.66 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one is sourced from PubChem (CID 59840184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).