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

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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Related Compounds

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
(5S)-3-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-5-(6-methoxynaphthalen-2-yl)-5-methylimidazolidine-2,4-dione
CID 97353864
N-[3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]acetamide
CID 45355134
N-[2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 92628228
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 46975935
3-(N-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methoxyanilino)propanamide
CID 24568553
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
CID 108559543
(3S)-2-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24567867
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 53118801
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 3828999
N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
CID 41118319
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998

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).