1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one

C29H37N5O2 — CID 11677519

IUPAC1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCCN(c3ccc(-c4coc(C(C)(C)C)n4)cc3)C2=O)CC1
InChIInChI=1S/C29H37N5O2/c1-29(2,3)28-31-25(20-36-28)21-9-11-24(12-10-21)34-14-6-8-23(27(34)35)19-22-7-5-13-30-26(22)33-17-15-32(4)16-18-33/h5,7,9-13,20,23H,6,8,14-19H2,1-4H3
InChIKeyZZAJLHVAZHQRHZ-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one

1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (PubChem CID 11677519) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
PubChem CID11677519
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCN1CCN(c2ncccc2CC2CCCN(c3ccc(-c4coc(C(C)(C)C)n4)cc3)C2=O)CC1
InChIInChI=1S/C29H37N5O2/c1-29(2,3)28-31-25(20-36-28)21-9-11-24(12-10-21)34-14-6-8-23(27(34)35)19-22-7-5-13-30-26(22)33-17-15-32(4)16-18-33/h5,7,9-13,20,23H,6,8,14-19H2,1-4H3
InChIKeyZZAJLHVAZHQRHZ-UHFFFAOYSA-N
XLogP4.77
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
The IUPAC name of 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (CID 11677519) is 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one is CN1CCN(c2ncccc2CC2CCCN(c3ccc(-c4coc(C(C)(C)C)n4)cc3)C2=O)CC1.
What is the InChIKey of 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
The InChIKey is ZZAJLHVAZHQRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-29(2,3)28-31-25(20-36-28)21-9-11-24(12-10-21)34-14-6-8-23(27(34)35)19-22-7-5-13-30-26(22)33-17-15-32(4)16-18-33/h5,7,9-13,20,23H,6,8,14-19H2,1-4H3.
What are the key properties of 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one has a molecular weight of 487.65 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-tert-butyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one is sourced from PubChem (CID 11677519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).