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

C26H31N5O2 — CID 11510597

IUPAC1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCc1nc(-c2ccc(N3CCCC(Cc4cccnc4N4CCN(C)CC4)C3=O)cc2)co1
InChIInChI=1S/C26H31N5O2/c1-19-28-24(18-33-19)20-7-9-23(10-8-20)31-12-4-6-22(26(31)32)17-21-5-3-11-27-25(21)30-15-13-29(2)14-16-30/h3,5,7-11,18,22H,4,6,12-17H2,1-2H3
InChIKeyXJZGCJCPTAZNLW-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.78
Rot. Bonds5

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

1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (PubChem CID 11510597) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
PubChem CID11510597
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
SMILESCc1nc(-c2ccc(N3CCCC(Cc4cccnc4N4CCN(C)CC4)C3=O)cc2)co1
InChIInChI=1S/C26H31N5O2/c1-19-28-24(18-33-19)20-7-9-23(10-8-20)31-12-4-6-22(26(31)32)17-21-5-3-11-27-25(21)30-15-13-29(2)14-16-30/h3,5,7-11,18,22H,4,6,12-17H2,1-2H3
InChIKeyXJZGCJCPTAZNLW-UHFFFAOYSA-N
XLogP3.78
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-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-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one (CID 11510597) is 1-[4-(2-methyl-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-methyl-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-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one is Cc1nc(-c2ccc(N3CCCC(Cc4cccnc4N4CCN(C)CC4)C3=O)cc2)co1.
What is the InChIKey of 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
The InChIKey is XJZGCJCPTAZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-28-24(18-33-19)20-7-9-23(10-8-20)31-12-4-6-22(26(31)32)17-21-5-3-11-27-25(21)30-15-13-29(2)14-16-30/h3,5,7-11,18,22H,4,6,12-17H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one?
1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one is sourced from PubChem (CID 11510597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).