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

C17H15ClN2O4S — CID 36886342

IUPAC1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H15ClN2O4S/c18-15-4-3-14(25-15)17(22)20-7-5-19(6-8-20)16(21)11-1-2-12-13(9-11)24-10-23-12/h1-4,9H,5-8,10H2
InChIKeyMBYMCGMTFBXSKH-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.73
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 36886342) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
PubChem CID36886342
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Name1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H15ClN2O4S/c18-15-4-3-14(25-15)17(22)20-7-5-19(6-8-20)16(21)11-1-2-12-13(9-11)24-10-23-12/h1-4,9H,5-8,10H2
InChIKeyMBYMCGMTFBXSKH-UHFFFAOYSA-N
XLogP2.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110802854
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone (CID 36886342) is 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is MBYMCGMTFBXSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c18-15-4-3-14(25-15)17(22)20-7-5-19(6-8-20)16(21)11-1-2-12-13(9-11)24-10-23-12/h1-4,9H,5-8,10H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 378.84 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 36886342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).