benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate

C28H24N2O3 — CID 89449041

IUPACbenzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc3cc(C#CC4(C)CC4)ccc3c2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O3/c1-19-25(29-27(31)32-18-21-6-4-3-5-7-21)26(33-30-19)24-11-10-22-16-20(8-9-23(22)17-24)12-13-28(2)14-15-28/h3-11,16-17H,14-15,18H2,1-2H3,(H,29,31)
InChIKeyOFCYLBHCKIYTQR-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.70
Rot. Bonds4

About benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate

benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 89449041) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate
PubChem CID89449041
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Namebenzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc3cc(C#CC4(C)CC4)ccc3c2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O3/c1-19-25(29-27(31)32-18-21-6-4-3-5-7-21)26(33-30-19)24-11-10-22-16-20(8-9-23(22)17-24)12-13-28(2)14-15-28/h3-11,16-17H,14-15,18H2,1-2H3,(H,29,31)
InChIKeyOFCYLBHCKIYTQR-UHFFFAOYSA-N
XLogP6.70
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate with MolForge

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Related Compounds

methyl 1-[2-[6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]naphthalen-2-yl]ethynyl]cyclopropane-1-carboxylate
CID 71267067
benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 157073784
5-[6-[2-(1-carboxycyclopropyl)ethynyl]naphthalen-2-yl]-3-methyl-1,2-oxazole-4-carboxylic acid
CID 71265445
1-[2-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]ethynyl]furo[2,3-b]furan-5-yl]cyclopropane-1-carboxylic acid
CID 71266146
1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479465
cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
CID 175909967
3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
CID 68756732
ethyl 1-[4-[4-[3-methyl-4-(2-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 67479593
acetylene;benzyl N-[5-[4-[5-(3-hydroxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate;formaldehyde
CID 144672039
[5-[4-(methoxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68885549
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
[5-[3-(ethoxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68884953

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate (CID 89449041) is benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc3cc(C#CC4(C)CC4)ccc3c2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is OFCYLBHCKIYTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-19-25(29-27(31)32-18-21-6-4-3-5-7-21)26(33-30-19)24-11-10-22-16-20(8-9-23(22)17-24)12-13-28(2)14-15-28/h3-11,16-17H,14-15,18H2,1-2H3,(H,29,31).
What are the key properties of benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate?
benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 89449041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).