5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole

C23H29N5O2 — CID 45173569

IUPAC5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1ccccc1N1CCN(C2CCCN(Cc3ccc4nonc4c3)C2)CC1
InChIInChI=1S/C23H29N5O2/c1-29-23-7-3-2-6-22(23)28-13-11-27(12-14-28)19-5-4-10-26(17-19)16-18-8-9-20-21(15-18)25-30-24-20/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3
InChIKeyTWPVAECQTCCRLK-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.02
Rot. Bonds5

About 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole

5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (PubChem CID 45173569) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
PubChem CID45173569
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
SMILESCOc1ccccc1N1CCN(C2CCCN(Cc3ccc4nonc4c3)C2)CC1
InChIInChI=1S/C23H29N5O2/c1-29-23-7-3-2-6-22(23)28-13-11-27(12-14-28)19-5-4-10-26(17-19)16-18-8-9-20-21(15-18)25-30-24-20/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3
InChIKeyTWPVAECQTCCRLK-UHFFFAOYSA-N
XLogP3.02
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The IUPAC name of 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole (CID 45173569) is 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is COc1ccccc1N1CCN(C2CCCN(Cc3ccc4nonc4c3)C2)CC1.
What is the InChIKey of 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
The InChIKey is TWPVAECQTCCRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-29-23-7-3-2-6-22(23)28-13-11-27(12-14-28)19-5-4-10-26(17-19)16-18-8-9-20-21(15-18)25-30-24-20/h2-3,6-9,15,19H,4-5,10-14,16-17H2,1H3.
What are the key properties of 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole?
5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole has a molecular weight of 407.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 45173569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).