propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate

C25H28N2O3 — CID 158730481

IUPACpropan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(Cc3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)C
InChIInChI=1S/C25H28N2O3/c1-16(2)29-24(28)26-22-17(3)30-27-23(22)20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)25(4)13-14-25/h5-12,16H,13-15H2,1-4H3,(H,26,28)
InChIKeyWXAMTQUJFBPXID-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.25
Rot. Bonds6

About propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate

propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 158730481) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID158730481
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namepropan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1onc(-c2ccc(Cc3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)C
InChIInChI=1S/C25H28N2O3/c1-16(2)29-24(28)26-22-17(3)30-27-23(22)20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)25(4)13-14-25/h5-12,16H,13-15H2,1-4H3,(H,26,28)
InChIKeyWXAMTQUJFBPXID-UHFFFAOYSA-N
XLogP6.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 158730481) is propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate is Cc1onc(-c2ccc(Cc3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is WXAMTQUJFBPXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16(2)29-24(28)26-22-17(3)30-27-23(22)20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)25(4)13-14-25/h5-12,16H,13-15H2,1-4H3,(H,26,28).
What are the key properties of propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate?
propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[5-methyl-3-[4-[[4-(1-methylcyclopropyl)phenyl]methyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 158730481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).