5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C20H27ClN4O3 — CID 43065580

IUPAC5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)n1
InChIInChI=1S/C20H27ClN4O3/c1-14(2)20-22-18(28-23-20)13-25-6-4-24(5-7-25)12-15-10-16(21)19-17(11-15)26-8-3-9-27-19/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCZTYPTUFZRQRIH-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.33
Rot. Bonds5

About 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 43065580) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID43065580
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)n1
InChIInChI=1S/C20H27ClN4O3/c1-14(2)20-22-18(28-23-20)13-25-6-4-24(5-7-25)12-15-10-16(21)19-17(11-15)26-8-3-9-27-19/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyCZTYPTUFZRQRIH-UHFFFAOYSA-N
XLogP3.33
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55501738
4-[[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 43048630
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 119922474
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47020393
1-[1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethanol
CID 103656892
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 24580193
1-[1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63264201
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559440
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908936
1-(azepan-1-yl)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfinyl]propan-1-one
CID 56807836
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 60719354
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556709

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 43065580) is 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CN2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)n1.
What is the InChIKey of 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is CZTYPTUFZRQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-14(2)20-22-18(28-23-20)13-25-6-4-24(5-7-25)12-15-10-16(21)19-17(11-15)26-8-3-9-27-19/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 406.91 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 43065580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).