5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride

C24H30ClFN6O2 — CID 162725276

IUPAC5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
SMILESCc1cc(-c2c(F)cncc2N2CCNCC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1.Cl
InChIInChI=1S/C24H29FN6O2.ClH/c1-15-11-16(20-18(25)13-27-14-19(20)31-9-7-26-8-10-31)5-6-17(15)12-28-22(32)21-29-23(33-30-21)24(2,3)4;/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,28,32);1H
InChIKeyCXNSMNJKKMUUJO-UHFFFAOYSA-N
MW489.00 g/mol
LogP3.64
Rot. Bonds5

About 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride

5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride (PubChem CID 162725276) has the molecular formula C24H30ClFN6O2 and a molecular weight of 489.00 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
PubChem CID162725276
Molecular FormulaC24H30ClFN6O2
Molecular Weight489.00 g/mol
Exact Mass488.21
IUPAC Name5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
SMILESCc1cc(-c2c(F)cncc2N2CCNCC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1.Cl
InChIInChI=1S/C24H29FN6O2.ClH/c1-15-11-16(20-18(25)13-27-14-19(20)31-9-7-26-8-10-31)5-6-17(15)12-28-22(32)21-29-23(33-30-21)24(2,3)4;/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,28,32);1H
InChIKeyCXNSMNJKKMUUJO-UHFFFAOYSA-N
XLogP3.64
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride?
The IUPAC name of 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride (CID 162725276) is 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride is Cc1cc(-c2c(F)cncc2N2CCNCC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1.Cl.
What is the InChIKey of 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride?
The InChIKey is CXNSMNJKKMUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2.ClH/c1-15-11-16(20-18(25)13-27-14-19(20)31-9-7-26-8-10-31)5-6-17(15)12-28-22(32)21-29-23(33-30-21)24(2,3)4;/h5-6,11,13-14,26H,7-10,12H2,1-4H3,(H,28,32);1H.
What are the key properties of 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride?
5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride has a molecular weight of 489.00 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 162725276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).