[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone

C33H31N3O2S — CID 59209850

IUPAC[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3ccccc3CCc3ccccc3)CC2)n1
InChIInChI=1S/C33H31N3O2S/c1-23-30(31(35-38-23)26-13-6-3-7-14-26)29-22-39-32(34-29)27-18-20-36(21-19-27)33(37)28-15-9-8-12-25(28)17-16-24-10-4-2-5-11-24/h2-15,22,27H,16-21H2,1H3
InChIKeyLZUWDSWHYTUCQX-UHFFFAOYSA-N
MW533.70 g/mol
LogP7.58
Rot. Bonds7

About [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone

[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone (PubChem CID 59209850) has the molecular formula C33H31N3O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
PubChem CID59209850
Molecular FormulaC33H31N3O2S
Molecular Weight533.70 g/mol
Exact Mass533.21
IUPAC Name[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3ccccc3CCc3ccccc3)CC2)n1
InChIInChI=1S/C33H31N3O2S/c1-23-30(31(35-38-23)26-13-6-3-7-14-26)29-22-39-32(34-29)27-18-20-36(21-19-27)33(37)28-15-9-8-12-25(28)17-16-24-10-4-2-5-11-24/h2-15,22,27H,16-21H2,1H3
InChIKeyLZUWDSWHYTUCQX-UHFFFAOYSA-N
XLogP7.58
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone?
The IUPAC name of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone (CID 59209850) is [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone.
What is the SMILES notation for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone?
The canonical SMILES for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone is Cc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3ccccc3CCc3ccccc3)CC2)n1.
What is the InChIKey of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone?
The InChIKey is LZUWDSWHYTUCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S/c1-23-30(31(35-38-23)26-13-6-3-7-14-26)29-22-39-32(34-29)27-18-20-36(21-19-27)33(37)28-15-9-8-12-25(28)17-16-24-10-4-2-5-11-24/h2-15,22,27H,16-21H2,1H3.
What are the key properties of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone?
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone has a molecular weight of 533.70 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(2-phenylethyl)phenyl]methanone is sourced from PubChem (CID 59209850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).