[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate

C29H25N3O3 — CID 122526304

IUPAC[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C29H25N3O3/c1-18(21-5-3-20(17-30)4-6-21)34-29(33)31-27-19(2)35-32-28(27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h3-6,9-16,18,22H,7-8H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeyBFSROJFWBTXKSN-GOSISDBHSA-N
MW463.54 g/mol
LogP7.38
Rot. Bonds6

About [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate

[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 122526304) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID122526304
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C29H25N3O3/c1-18(21-5-3-20(17-30)4-6-21)34-29(33)31-27-19(2)35-32-28(27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h3-6,9-16,18,22H,7-8H2,1-2H3,(H,31,33)/t18-/m1/s1
InChIKeyBFSROJFWBTXKSN-GOSISDBHSA-N
XLogP7.38
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate (CID 122526304) is [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccc(C#N)cc1.
What is the InChIKey of [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is BFSROJFWBTXKSN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-18(21-5-3-20(17-30)4-6-21)34-29(33)31-27-19(2)35-32-28(27)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22-7-8-22/h3-6,9-16,18,22H,7-8H2,1-2H3,(H,31,33)/t18-/m1/s1.
What are the key properties of [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate?
[(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-cyanophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 122526304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).