benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C23H18N2O3 — CID 157073784

IUPACbenzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C#Cc2ccc3c(c2)CC=C3)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H18N2O3/c1-16-22(24-23(26)27-15-18-6-3-2-4-7-18)21(28-25-16)13-11-17-10-12-19-8-5-9-20(19)14-17/h2-8,10,12,14H,9,15H2,1H3,(H,24,26)
InChIKeyKLLDFOOWAMPOMQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.70
Rot. Bonds3

About benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 157073784) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID157073784
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Namebenzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(C#Cc2ccc3c(c2)CC=C3)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H18N2O3/c1-16-22(24-23(26)27-15-18-6-3-2-4-7-18)21(28-25-16)13-11-17-10-12-19-8-5-9-20(19)14-17/h2-8,10,12,14H,9,15H2,1H3,(H,24,26)
InChIKeyKLLDFOOWAMPOMQ-UHFFFAOYSA-N
XLogP4.70
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl N-[3-methyl-5-[6-[2-(1-methylcyclopropyl)ethynyl]naphthalen-2-yl]-1,2-oxazol-4-yl]carbamate
CID 89449041
methyl 1-[2-[6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]naphthalen-2-yl]ethynyl]cyclopropane-1-carboxylate
CID 71267067
6-[2-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-thiazol-5-yl]ethynyl]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 144672206
methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
CID 90299139
carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 161397339
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
benzyl N-[3-cyano-5-[2-[5-[1-(hydroxymethyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]-1,2-oxazol-4-yl]carbamate
CID 123835456
benzyl N-(4-bromo-2,6-dimethoxyphenyl)carbamate
CID 22933103
benzyl N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 110643709
benzyl N-(4H-pyran-3-yl)carbamate
CID 141089932
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 157073784) is benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(C#Cc2ccc3c(c2)CC=C3)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is KLLDFOOWAMPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-16-22(24-23(26)27-15-18-6-3-2-4-7-18)21(28-25-16)13-11-17-10-12-19-8-5-9-20(19)14-17/h2-8,10,12,14H,9,15H2,1H3,(H,24,26).
What are the key properties of benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[2-(3H-inden-5-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 157073784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).