1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone

C25H35N5O2 — CID 38030381

IUPAC1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@H]2C(C)C)CC1
InChIInChI=1S/C25H35N5O2/c1-17(2)23-13-21(14-24-27-28-25(32-24)20-6-5-7-26-15-20)18(3)12-22(23)16-29-8-10-30(11-9-29)19(4)31/h5-7,12,15,17,21-23H,8-11,13-14,16H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeyVHTIRHSNKMDBHN-VABKMULXSA-N
MW437.59 g/mol
LogP3.69
Rot. Bonds6

About 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 38030381) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone
PubChem CID38030381
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@H]2C(C)C)CC1
InChIInChI=1S/C25H35N5O2/c1-17(2)23-13-21(14-24-27-28-25(32-24)20-6-5-7-26-15-20)18(3)12-22(23)16-29-8-10-30(11-9-29)19(4)31/h5-7,12,15,17,21-23H,8-11,13-14,16H2,1-4H3/t21-,22-,23-/m0/s1
InChIKeyVHTIRHSNKMDBHN-VABKMULXSA-N
XLogP3.69
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone (CID 38030381) is 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@H]2C(C)C)CC1.
What is the InChIKey of 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is VHTIRHSNKMDBHN-VABKMULXSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-17(2)23-13-21(14-24-27-28-25(32-24)20-6-5-7-26-15-20)18(3)12-22(23)16-29-8-10-30(11-9-29)19(4)31/h5-7,12,15,17,21-23H,8-11,13-14,16H2,1-4H3/t21-,22-,23-/m0/s1.
What are the key properties of 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 38030381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).