N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide

C23H31N5O3 — CID 35015530

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)CN1CCN(c2cnccn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N5O3/c1-17(2)23(18-4-5-19-20(14-18)31-13-3-12-30-19)26-22(29)16-27-8-10-28(11-9-27)21-15-24-6-7-25-21/h4-7,14-15,17,23H,3,8-13,16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyIFLXNKRZEHYJRB-QHCPKHFHSA-N
MW425.53 g/mol
LogP2.27
Rot. Bonds6

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide (PubChem CID 35015530) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
PubChem CID35015530
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)CN1CCN(c2cnccn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N5O3/c1-17(2)23(18-4-5-19-20(14-18)31-13-3-12-30-19)26-22(29)16-27-8-10-28(11-9-27)21-15-24-6-7-25-21/h4-7,14-15,17,23H,3,8-13,16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyIFLXNKRZEHYJRB-QHCPKHFHSA-N
XLogP2.27
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167957
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-[(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-(2-methyl-1-phenylpropyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 42891215
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-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
2-(4-pyrazin-2-ylpiperazin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 18146902
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-(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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide (CID 35015530) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide is CC(C)[C@H](NC(=O)CN1CCN(c2cnccn2)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is IFLXNKRZEHYJRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-17(2)23(18-4-5-19-20(14-18)31-13-3-12-30-19)26-22(29)16-27-8-10-28(11-9-27)21-15-24-6-7-25-21/h4-7,14-15,17,23H,3,8-13,16H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 35015530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).