1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone

C21H19ClN2O3S — CID 37300202

IUPAC1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H19ClN2O3S/c22-20-15-3-1-2-4-18(15)28-19(20)12-23-7-9-24(10-8-23)21(25)14-5-6-16-17(11-14)27-13-26-16/h1-6,11H,7-10,12-13H2
InChIKeyBCWYQWVJXLDVMN-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.24
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 37300202) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID37300202
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(Cc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H19ClN2O3S/c22-20-15-3-1-2-4-18(15)28-19(20)12-23-7-9-24(10-8-23)21(25)14-5-6-16-17(11-14)27-13-26-16/h1-6,11H,7-10,12-13H2
InChIKeyBCWYQWVJXLDVMN-UHFFFAOYSA-N
XLogP4.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1,3-benzodioxol-5-yl-[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]methanone
CID 50822593
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 36886342
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone (CID 37300202) is 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is BCWYQWVJXLDVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-20-15-3-1-2-4-18(15)28-19(20)12-23-7-9-24(10-8-23)21(25)14-5-6-16-17(11-14)27-13-26-16/h1-6,11H,7-10,12-13H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 414.91 g/mol, XLogP of 4.24, 3 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-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 37300202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).