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1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

C24H34N4O5S — CID 24568529

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C24H34N4O5S/c1-18-24(19(2)33-25-18)34(30,31)28-15-13-26(14-16-28)23(29)17-27-12-6-4-5-7-22(27)20-8-10-21(32-3)11-9-20/h8-11,22H,4-7,12-17H2,1-3H3
InChIKeyRXXOGNQCMNCAHC-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 24568529) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID24568529
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C24H34N4O5S/c1-18-24(19(2)33-25-18)34(30,31)28-15-13-26(14-16-28)23(29)17-27-12-6-4-5-7-22(27)20-8-10-21(32-3)11-9-20/h8-11,22H,4-7,12-17H2,1-3H3
InChIKeyRXXOGNQCMNCAHC-UHFFFAOYSA-N
XLogP2.75
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 24568529) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is COc1ccc(C2CCCCCN2CC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is RXXOGNQCMNCAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-18-24(19(2)33-25-18)34(30,31)28-15-13-26(14-16-28)23(29)17-27-12-6-4-5-7-22(27)20-8-10-21(32-3)11-9-20/h8-11,22H,4-7,12-17H2,1-3H3.
What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 490.63 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 24568529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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