[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H25N3O4S — CID 20917031

IUPAC[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1oc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-17-21(16-31(28,29)20-6-4-3-5-7-20)24-22(30-17)18-8-10-19(11-9-18)23(27)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3
InChIKeyYHMYYTOLODFHAP-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.01
Rot. Bonds5

About [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 20917031) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID20917031
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1oc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25N3O4S/c1-17-21(16-31(28,29)20-6-4-3-5-7-20)24-22(30-17)18-8-10-19(11-9-18)23(27)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3
InChIKeyYHMYYTOLODFHAP-UHFFFAOYSA-N
XLogP3.01
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 20917031) is [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1oc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)nc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is YHMYYTOLODFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-17-21(16-31(28,29)20-6-4-3-5-7-20)24-22(30-17)18-8-10-19(11-9-18)23(27)26-14-12-25(2)13-15-26/h3-11H,12-16H2,1-2H3.
What are the key properties of [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 439.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 20917031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).