3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C22H29N7O — CID 100656884

IUPAC3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C22H29N7O/c1-17(22-23-21(26-30-22)18-8-4-2-5-9-18)28-14-12-27(13-15-28)16-20-25-24-19-10-6-3-7-11-29(19)20/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3/t17-/m1/s1
InChIKeyCULLLXMOUXPCQL-QGZVFWFLSA-N
MW407.52 g/mol
LogP2.93
Rot. Bonds5

About 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 100656884) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID100656884
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C22H29N7O/c1-17(22-23-21(26-30-22)18-8-4-2-5-9-18)28-14-12-27(13-15-28)16-20-25-24-19-10-6-3-7-11-29(19)20/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3/t17-/m1/s1
InChIKeyCULLLXMOUXPCQL-QGZVFWFLSA-N
XLogP2.93
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

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2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetic acid
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3-phenyl-5-[1-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
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1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111489338
3-phenyl-5-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 40897910
1-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carboxylic acid;hydrochloride
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5-[(1R)-1-(4-methoxypiperidin-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 94513017
5-[(1S)-1-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 99796008
5-[(1R)-1-[4-[(5-chlorothiadiazol-4-yl)methyl]piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 51939519
methyl 3-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]furan-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 100656884) is 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is C[C@H](c1nc(-c2ccccc2)no1)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is CULLLXMOUXPCQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N7O/c1-17(22-23-21(26-30-22)18-8-4-2-5-9-18)28-14-12-27(13-15-28)16-20-25-24-19-10-6-3-7-11-29(19)20/h2,4-5,8-9,17H,3,6-7,10-16H2,1H3/t17-/m1/s1.
What are the key properties of 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 407.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 100656884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).