6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

C24H27N3O5S — CID 71843381

IUPAC6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)cc1
InChIInChI=1S/C24H27N3O5S/c1-17(2)27-21-10-9-20(16-22(21)32-24(27)29)33(30,31)26-14-12-25(13-15-26)23(28)11-8-19-6-4-18(3)5-7-19/h4-11,16-17H,12-15H2,1-3H3
InChIKeySSSRHVZLKMRHAQ-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.03
Rot. Bonds5

About 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 71843381) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID71843381
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
SMILESCc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)cc1
InChIInChI=1S/C24H27N3O5S/c1-17(2)27-21-10-9-20(16-22(21)32-24(27)29)33(30,31)26-14-12-25(13-15-26)23(28)11-8-19-6-4-18(3)5-7-19/h4-11,16-17H,12-15H2,1-3H3
InChIKeySSSRHVZLKMRHAQ-UHFFFAOYSA-N
XLogP3.03
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 71843379
6-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzothiazol-2-one
CID 46384927
6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843378
6-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 16673813
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121362
3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121350
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 6214204
N-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53121285
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (CID 71843381) is 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is Cc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C(C)C)CC2)cc1.
What is the InChIKey of 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is SSSRHVZLKMRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-17(2)27-21-10-9-20(16-22(21)32-24(27)29)33(30,31)26-14-12-25(13-15-26)23(28)11-8-19-6-4-18(3)5-7-19/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?
6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 469.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 71843381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).