2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C25H31N5O3 — CID 55555493

IUPAC2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H31N5O3/c1-18(2)25(20-4-5-21-22(15-20)33-13-3-12-32-21)28-24(31)17-29-8-10-30(11-9-29)23-14-19(16-26)6-7-27-23/h4-7,14-15,18,25H,3,8-13,17H2,1-2H3,(H,28,31)
InChIKeyHIADSVMNRAXKBO-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 55555493) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
PubChem CID55555493
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
SMILESCC(C)C(NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H31N5O3/c1-18(2)25(20-4-5-21-22(15-20)33-13-3-12-32-21)28-24(31)17-29-8-10-30(11-9-29)23-14-19(16-26)6-7-27-23/h4-7,14-15,18,25H,3,8-13,17H2,1-2H3,(H,28,31)
InChIKeyHIADSVMNRAXKBO-UHFFFAOYSA-N
XLogP2.75
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 35015530
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 97079237
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 46673971
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
CID 41154955
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167957
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 55409616
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]acetamide
CID 52678787
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 17450970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The IUPAC name of 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) is 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(C)C(NC(=O)CN1CCN(c2cc(C#N)ccn2)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
The InChIKey is HIADSVMNRAXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18(2)25(20-4-5-21-22(15-20)33-13-3-12-32-21)28-24(31)17-29-8-10-30(11-9-29)23-14-19(16-26)6-7-27-23/h4-7,14-15,18,25H,3,8-13,17H2,1-2H3,(H,28,31).
What are the key properties of 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 55555493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).