(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile

C22H20N4O4 — CID 7282964

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
SMILESN#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20N4O4/c23-11-17(15-1-3-19-21(9-15)29-13-27-19)25-5-7-26(8-6-25)18(12-24)16-2-4-20-22(10-16)30-14-28-20/h1-4,9-10,17-18H,5-8,13-14H2/t17-,18-/m1/s1
InChIKeyMEILBWOCFJHMSA-QZTJIDSGSA-N
MW404.43 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile

(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile (PubChem CID 7282964) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
PubChem CID7282964
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile
SMILESN#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20N4O4/c23-11-17(15-1-3-19-21(9-15)29-13-27-19)25-5-7-26(8-6-25)18(12-24)16-2-4-20-22(10-16)30-14-28-20/h1-4,9-10,17-18H,5-8,13-14H2/t17-,18-/m1/s1
InChIKeyMEILBWOCFJHMSA-QZTJIDSGSA-N
XLogP2.59
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetonitrile
CID 110350294
2-(1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 110350304
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
2-(2,3-dihydro-1-benzofuran-5-yl)-2-pyrrolidin-1-ylacetonitrile
CID 43804564
2-[1,3-benzodioxol-5-yl(dimethoxyphosphoryl)methyl]propanedinitrile
CID 12526671
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile (CID 7282964) is (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile is N#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is MEILBWOCFJHMSA-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H20N4O4/c23-11-17(15-1-3-19-21(9-15)29-13-27-19)25-5-7-26(8-6-25)18(12-24)16-2-4-20-22(10-16)30-14-28-20/h1-4,9-10,17-18H,5-8,13-14H2/t17-,18-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile?
(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-2-[4-[(S)-1,3-benzodioxol-5-yl(cyano)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 7282964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).