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

C24H28N4O5S — CID 53132793

IUPAC[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCOCC5)c4c3)CC2)c1C
InChIInChI=1S/C24H28N4O5S/c1-17-4-3-5-21(18(17)2)26-8-10-28(11-9-26)34(30,31)19-6-7-22-20(16-19)23(25-33-22)24(29)27-12-14-32-15-13-27/h3-7,16H,8-15H2,1-2H3
InChIKeyLATBHEGDYKOUHP-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.43
Rot. Bonds4

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

[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 53132793) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
PubChem CID53132793
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCOCC5)c4c3)CC2)c1C
InChIInChI=1S/C24H28N4O5S/c1-17-4-3-5-21(18(17)2)26-8-10-28(11-9-26)34(30,31)19-6-7-22-20(16-19)23(25-33-22)24(29)27-12-14-32-15-13-27/h3-7,16H,8-15H2,1-2H3
InChIKeyLATBHEGDYKOUHP-UHFFFAOYSA-N
XLogP2.43
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.43
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
[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50837988
1-[4-[4-[[3-(pyrrolidine-1-carbonyl)-1,2-benzoxazol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 46394161
N-(5-chloro-2-methylphenyl)-3-(morpholine-4-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132773
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109365384
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 26590808
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone (CID 53132793) is [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone is Cc1cccc(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCOCC5)c4c3)CC2)c1C.
What is the InChIKey of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is LATBHEGDYKOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-17-4-3-5-21(18(17)2)26-8-10-28(11-9-26)34(30,31)19-6-7-22-20(16-19)23(25-33-22)24(29)27-12-14-32-15-13-27/h3-7,16H,8-15H2,1-2H3.
What are the key properties of [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone?
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 484.58 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53132793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).