1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

C19H18N2O4S — CID 108536588

IUPAC1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C19H18N2O4S/c22-18(13-5-6-15-16(11-13)25-12-24-15)20-7-9-21(10-8-20)19(23)14-3-1-2-4-17(14)26/h1-6,11,26H,7-10,12H2
InChIKeyPVYFMWWDNXFDSO-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.30
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (PubChem CID 108536588) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
PubChem CID108536588
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C19H18N2O4S/c22-18(13-5-6-15-16(11-13)25-12-24-15)20-7-9-21(10-8-20)19(23)14-3-1-2-4-17(14)26/h1-6,11,26H,7-10,12H2
InChIKeyPVYFMWWDNXFDSO-UHFFFAOYSA-N
XLogP2.30
TPSA59.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182
N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557309
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (CID 108536588) is 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is PVYFMWWDNXFDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-18(13-5-6-15-16(11-13)25-12-24-15)20-7-9-21(10-8-20)19(23)14-3-1-2-4-17(14)26/h1-6,11,26H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 370.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 108536588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).