3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile

C21H19N3O4 — CID 25467305

IUPAC3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H19N3O4/c22-13-15-4-3-5-16(12-15)20(25)23-8-10-24(11-9-23)21(26)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2/t19-/m0/s1
InChIKeySIMQEMPXOIMHOS-IBGZPJMESA-N
MW377.40 g/mol
LogP1.68
Rot. Bonds2

About 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 25467305) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
PubChem CID25467305
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H19N3O4/c22-13-15-4-3-5-16(12-15)20(25)23-8-10-24(11-9-23)21(26)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2/t19-/m0/s1
InChIKeySIMQEMPXOIMHOS-IBGZPJMESA-N
XLogP1.68
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
4-[(E)-3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9119047
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
3-chloro-4-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26012125
[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-phenylmethanone
CID 18164983

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile (CID 25467305) is 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is SIMQEMPXOIMHOS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O4/c22-13-15-4-3-5-16(12-15)20(25)23-8-10-24(11-9-23)21(26)19-14-27-17-6-1-2-7-18(17)28-19/h1-7,12,19H,8-11,14H2/t19-/m0/s1.
What are the key properties of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 377.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 25467305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).