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

C21H23N3O5S2 — CID 71843379

IUPAC3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)C=Cc4cccs4)CC3)ccc21
InChIInChI=1S/C21H23N3O5S2/c1-15(2)24-18-7-6-17(14-19(18)29-21(24)26)31(27,28)23-11-9-22(10-12-23)20(25)8-5-16-4-3-13-30-16/h3-8,13-15H,9-12H2,1-2H3
InChIKeyOLFDTTPREQHPAG-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.78
Rot. Bonds5

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

3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 71843379) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID71843379
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)C=Cc4cccs4)CC3)ccc21
InChIInChI=1S/C21H23N3O5S2/c1-15(2)24-18-7-6-17(14-19(18)29-21(24)26)31(27,28)23-11-9-22(10-12-23)20(25)8-5-16-4-3-13-30-16/h3-8,13-15H,9-12H2,1-2H3
InChIKeyOLFDTTPREQHPAG-UHFFFAOYSA-N
XLogP2.78
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71843381
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
3-propan-2-yl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121350
3-ethyl-6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112833
(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 4805567
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121362
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 71843379) is 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)C=Cc4cccs4)CC3)ccc21.
What is the InChIKey of 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is OLFDTTPREQHPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-15(2)24-18-7-6-17(14-19(18)29-21(24)26)31(27,28)23-11-9-22(10-12-23)20(25)8-5-16-4-3-13-30-16/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 461.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-[4-(3-thiophen-2-ylprop-2-enoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 71843379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).