[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate

C30H31N3O3 — CID 89449026

IUPAC[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21-28(31-30(34)35-22(2)23-9-5-3-6-10-23)29(36-32-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)33-19-7-4-8-20-33/h3,5-6,9-18,22H,4,7-8,19-20H2,1-2H3,(H,31,34)/t22-/m1/s1
InChIKeyAJTSQKWZPNZWOA-JOCHJYFZSA-N
MW481.60 g/mol
LogP7.62
Rot. Bonds6

About [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 89449026) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID89449026
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H31N3O3/c1-21-28(31-30(34)35-22(2)23-9-5-3-6-10-23)29(36-32-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)33-19-7-4-8-20-33/h3,5-6,9-18,22H,4,7-8,19-20H2,1-2H3,(H,31,34)/t22-/m1/s1
InChIKeyAJTSQKWZPNZWOA-JOCHJYFZSA-N
XLogP7.62
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate (CID 89449026) is [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(N4CCCCC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is AJTSQKWZPNZWOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21-28(31-30(34)35-22(2)23-9-5-3-6-10-23)29(36-32-21)26-13-11-24(12-14-26)25-15-17-27(18-16-25)33-19-7-4-8-20-33/h3,5-6,9-18,22H,4,7-8,19-20H2,1-2H3,(H,31,34)/t22-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 481.60 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 89449026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).