(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

C22H20N4O2S — CID 662891

IUPAC(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/b17-14+
InChIKeyBQPBTSDVGARJHD-SAPNQHFASA-N
MW404.50 g/mol
LogP3.71
Rot. Bonds4

About (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 662891) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID662891
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/b17-14+
InChIKeyBQPBTSDVGARJHD-SAPNQHFASA-N
XLogP3.71
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

GW-610
CID 6712941
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
2-(3,4-Dimethoxyphenyl)-6-fluoro-benzothiazole
CID 11587355
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
2-(4-Ethoxy-3-methoxyphenyl)benzothiazole
CID 4417773
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enamide
CID 6223687

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 662891) is (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is N#C/C(=C\N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is BQPBTSDVGARJHD-SAPNQHFASA-N. The full InChI is InChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/b17-14+.
What are the key properties of (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 404.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 662891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).