1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone

C24H26N4O5S — CID 46394161

IUPAC1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCC5)c4c3)CC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-17(29)18-4-6-19(7-5-18)26-12-14-28(15-13-26)34(31,32)20-8-9-22-21(16-20)23(25-33-22)24(30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyDKPUBIUIOVWMBP-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 46394161) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID46394161
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCC5)c4c3)CC2)cc1
InChIInChI=1S/C24H26N4O5S/c1-17(29)18-4-6-19(7-5-18)26-12-14-28(15-13-26)34(31,32)20-8-9-22-21(16-20)23(25-33-22)24(30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3
InChIKeyDKPUBIUIOVWMBP-UHFFFAOYSA-N
XLogP2.78
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
CID 53132702
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50837988
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
CID 53132793
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
6-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 44825299
N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132643
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132723
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone (CID 46394161) is 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCC5)c4c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is DKPUBIUIOVWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-17(29)18-4-6-19(7-5-18)26-12-14-28(15-13-26)34(31,32)20-8-9-22-21(16-20)23(25-33-22)24(30)27-10-2-3-11-27/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 482.56 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 46394161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).