3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C19H35N5O — CID 95318424

IUPAC3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C(C)(C)C)no1)N1CCN(C[C@H]2CCCCN2C)CC1
InChIInChI=1S/C19H35N5O/c1-15(17-20-18(21-25-17)19(2,3)4)24-12-10-23(11-13-24)14-16-8-6-7-9-22(16)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeyPEQSBMIRVIETKG-JKSUJKDBSA-N
MW349.52 g/mol
LogP2.53
Rot. Bonds4

About 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 95318424) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID95318424
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(C(C)(C)C)no1)N1CCN(C[C@H]2CCCCN2C)CC1
InChIInChI=1S/C19H35N5O/c1-15(17-20-18(21-25-17)19(2,3)4)24-12-10-23(11-13-24)14-16-8-6-7-9-22(16)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeyPEQSBMIRVIETKG-JKSUJKDBSA-N
XLogP2.53
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 95318424) is 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(C[C@H]2CCCCN2C)CC1.
What is the InChIKey of 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is PEQSBMIRVIETKG-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H35N5O/c1-15(17-20-18(21-25-17)19(2,3)4)24-12-10-23(11-13-24)14-16-8-6-7-9-22(16)5/h15-16H,6-14H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 349.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(1S)-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95318424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).