2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C27H35N7O — CID 38030484

IUPAC2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1
InChIInChI=1S/C27H35N7O/c1-19(2)24-14-22(15-26-31-32-27(35-26)21-5-4-6-28-16-21)20(3)13-23(24)18-33-9-11-34(12-10-33)25-17-29-7-8-30-25/h4-8,13,16-17,19,22-24H,9-12,14-15,18H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyXILTUSSPYZQMLW-HJOGWXRNSA-N
MW473.63 g/mol
LogP4.14
Rot. Bonds7

About 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 38030484) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID38030484
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1
InChIInChI=1S/C27H35N7O/c1-19(2)24-14-22(15-26-31-32-27(35-26)21-5-4-6-28-16-21)20(3)13-23(24)18-33-9-11-34(12-10-33)25-17-29-7-8-30-25/h4-8,13,16-17,19,22-24H,9-12,14-15,18H2,1-3H3/t22-,23-,24-/m0/s1
InChIKeyXILTUSSPYZQMLW-HJOGWXRNSA-N
XLogP4.14
TPSA84.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 38030484) is 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1.
What is the InChIKey of 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is XILTUSSPYZQMLW-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H35N7O/c1-19(2)24-14-22(15-26-31-32-27(35-26)21-5-4-6-28-16-21)20(3)13-23(24)18-33-9-11-34(12-10-33)25-17-29-7-8-30-25/h4-8,13,16-17,19,22-24H,9-12,14-15,18H2,1-3H3/t22-,23-,24-/m0/s1.
What are the key properties of 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 473.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 38030484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).