[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone

C23H26N4O5S — CID 50837988

IUPAC[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1
InChIInChI=1S/C23H26N4O5S/c1-31-21-7-3-2-6-19(21)25-12-14-27(15-13-25)33(29,30)17-8-9-20-18(16-17)22(24-32-20)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyVGISWCSZXMMXFB-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.58
Rot. Bonds5

About [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone

[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50837988) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID50837988
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1
InChIInChI=1S/C23H26N4O5S/c1-31-21-7-3-2-6-19(21)25-12-14-27(15-13-25)33(29,30)17-8-9-20-18(16-17)22(24-32-20)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15H2,1H3
InChIKeyVGISWCSZXMMXFB-UHFFFAOYSA-N
XLogP2.58
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
CID 53132793
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53006313
1-[(2,2-diphenyl-1,3-benzodioxol-5-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 10482055
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methanone
CID 26534447
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920571

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone (CID 50837988) is [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone is COc1ccccc1N1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1.
What is the InChIKey of [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VGISWCSZXMMXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-31-21-7-3-2-6-19(21)25-12-14-27(15-13-25)33(29,30)17-8-9-20-18(16-17)22(24-32-20)23(28)26-10-4-5-11-26/h2-3,6-9,16H,4-5,10-15H2,1H3.
What are the key properties of [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone?
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 470.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50837988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).