3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

C22H24N6O4 — CID 33208630

IUPAC3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESN#Cc1ccnc(N2CCN(CCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C22H24N6O4/c23-15-16-3-5-24-20(13-16)28-9-7-27(8-10-28)6-4-21(29)26-22(30)25-17-1-2-18-19(14-17)32-12-11-31-18/h1-3,5,13-14H,4,6-12H2,(H2,25,26,29,30)
InChIKeyICBMLGYMPNGONS-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.58
Rot. Bonds5

About 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide

3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (PubChem CID 33208630) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
PubChem CID33208630
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
SMILESN#Cc1ccnc(N2CCN(CCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C22H24N6O4/c23-15-16-3-5-24-20(13-16)28-9-7-27(8-10-28)6-4-21(29)26-22(30)25-17-1-2-18-19(14-17)32-12-11-31-18/h1-3,5,13-14H,4,6-12H2,(H2,25,26,29,30)
InChIKeyICBMLGYMPNGONS-UHFFFAOYSA-N
XLogP1.58
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanamide
CID 56526216
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146864
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 55555493
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 36635196
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide
CID 56525691
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
N-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 55680044

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The IUPAC name of 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide (CID 33208630) is 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide.
What is the SMILES notation for 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The canonical SMILES for 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is N#Cc1ccnc(N2CCN(CCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
The InChIKey is ICBMLGYMPNGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c23-15-16-3-5-24-20(13-16)28-9-7-27(8-10-28)6-4-21(29)26-22(30)25-17-1-2-18-19(14-17)32-12-11-31-18/h1-3,5,13-14H,4,6-12H2,(H2,25,26,29,30).
What are the key properties of 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide?
3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide has a molecular weight of 436.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide is sourced from PubChem (CID 33208630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).