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

C29H28N2O3 — CID 166119000

IUPAC1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-19-26(30-28(32)33-20(2)21-7-5-4-6-8-21)27(34-31-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(3)17-18-29/h4-16,20H,17-18H2,1-3H3,(H,30,32)
InChIKeyDEPWBIJWGRIJAP-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.68
Rot. Bonds6

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

1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 166119000) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID166119000
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(-c3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-19-26(30-28(32)33-20(2)21-7-5-4-6-8-21)27(34-31-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(3)17-18-29/h4-16,20H,17-18H2,1-3H3,(H,30,32)
InChIKeyDEPWBIJWGRIJAP-UHFFFAOYSA-N
XLogP7.68
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 77107481
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660513

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 166119000) is 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(-c3ccc(C4(C)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is DEPWBIJWGRIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-26(30-28(32)33-20(2)21-7-5-4-6-8-21)27(34-31-19)24-11-9-22(10-12-24)23-13-15-25(16-14-23)29(3)17-18-29/h4-16,20H,17-18H2,1-3H3,(H,30,32).
What are the key properties of 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate?
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 452.55 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 166119000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).