tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate

C28H43N5O3 — CID 135712657

IUPACtert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCN1CCN(c2ccc(-c3noc([C@@H](CCCC4CCCCC4)CC(=O)OC(C)(C)C)n3)cn2)CC1
InChIInChI=1S/C28H43N5O3/c1-28(2,3)35-25(34)19-22(12-8-11-21-9-6-5-7-10-21)27-30-26(31-36-27)23-13-14-24(29-20-23)33-17-15-32(4)16-18-33/h13-14,20-22H,5-12,15-19H2,1-4H3/t22-/m0/s1
InChIKeyNQPZSEIASFJGQY-QFIPXVFZSA-N
MW497.68 g/mol
LogP5.45
Rot. Bonds9

About tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 135712657) has the molecular formula C28H43N5O3 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID135712657
Molecular FormulaC28H43N5O3
Molecular Weight497.68 g/mol
Exact Mass497.34
IUPAC Nametert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCN1CCN(c2ccc(-c3noc([C@@H](CCCC4CCCCC4)CC(=O)OC(C)(C)C)n3)cn2)CC1
InChIInChI=1S/C28H43N5O3/c1-28(2,3)35-25(34)19-22(12-8-11-21-9-6-5-7-10-21)27-30-26(31-36-27)23-13-14-24(29-20-23)33-17-15-32(4)16-18-33/h13-14,20-22H,5-12,15-19H2,1-4H3/t22-/m0/s1
InChIKeyNQPZSEIASFJGQY-QFIPXVFZSA-N
XLogP5.45
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 135712657) is tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate is CN1CCN(c2ccc(-c3noc([C@@H](CCCC4CCCCC4)CC(=O)OC(C)(C)C)n3)cn2)CC1.
What is the InChIKey of tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is NQPZSEIASFJGQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H43N5O3/c1-28(2,3)35-25(34)19-22(12-8-11-21-9-6-5-7-10-21)27-30-26(31-36-27)23-13-14-24(29-20-23)33-17-15-32(4)16-18-33/h13-14,20-22H,5-12,15-19H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 497.68 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 135712657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).