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

C25H30N4O4S — CID 53132702

IUPAC[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCCC5)c4c3)CC2)c1
InChIInChI=1S/C25H30N4O4S/c1-18-6-7-19(2)22(16-18)27-12-14-29(15-13-27)34(31,32)20-8-9-23-21(17-20)24(26-33-23)25(30)28-10-4-3-5-11-28/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyZMBILGJRUYXYIF-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.58
Rot. Bonds4

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

[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 53132702) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
PubChem CID53132702
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCCC5)c4c3)CC2)c1
InChIInChI=1S/C25H30N4O4S/c1-18-6-7-19(2)22(16-18)27-12-14-29(15-13-27)34(31,32)20-8-9-23-21(17-20)24(26-33-23)25(30)28-10-4-3-5-11-28/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyZMBILGJRUYXYIF-UHFFFAOYSA-N
XLogP3.58
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-morpholin-4-ylmethanone
CID 53132793
N-methyl-N-(4-methylphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132643
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
N-(4-bromo-3-methylphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132723
N-(2-chlorophenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132745
1-(4-methyl-3-pyrrolidin-1-ylphenyl)sulfonylpiperidine
CID 168512938
2-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1-pyrrolidin-1-ylethanone
CID 53067924
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
N-(5-chloro-2,4-dimethoxyphenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132672

Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone (CID 53132702) is [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4onc(C(=O)N5CCCCC5)c4c3)CC2)c1.
What is the InChIKey of [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ZMBILGJRUYXYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18-6-7-19(2)22(16-18)27-12-14-29(15-13-27)34(31,32)20-8-9-23-21(17-20)24(26-33-23)25(30)28-10-4-3-5-11-28/h6-9,16-17H,3-5,10-15H2,1-2H3.
What are the key properties of [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone?
[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 482.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2-benzoxazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 53132702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).