3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide

C21H21N3O3 — CID 154875332

IUPAC3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide
SMILESC=CC(=O)NCC(NC(=O)c1c(C)noc1C)c1ccc2ccccc2c1
InChIInChI=1S/C21H21N3O3/c1-4-19(25)22-12-18(23-21(26)20-13(2)24-27-14(20)3)17-10-9-15-7-5-6-8-16(15)11-17/h4-11,18H,1,12H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyBCOQUVSTUHMKJW-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.22
Rot. Bonds6

About 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide

3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 154875332) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide
PubChem CID154875332
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide
SMILESC=CC(=O)NCC(NC(=O)c1c(C)noc1C)c1ccc2ccccc2c1
InChIInChI=1S/C21H21N3O3/c1-4-19(25)22-12-18(23-21(26)20-13(2)24-27-14(20)3)17-10-9-15-7-5-6-8-16(15)11-17/h4-11,18H,1,12H2,2-3H3,(H,22,25)(H,23,26)
InChIKeyBCOQUVSTUHMKJW-UHFFFAOYSA-N
XLogP3.22
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 154875331
N-[(1R)-2-hydroxy-1-phenylethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 103944578
3-ethyl-5-methyl-N-(1-naphthalen-2-ylethyl)-1,2-oxazole-4-carboxamide
CID 18192523
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]propanamide
CID 95618392
N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 101382734
N-[(1R)-2-amino-1-naphthalen-2-ylethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 170899336
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2-phenylacetic acid
CID 28778678
N-[1-(3,4-dimethylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2970413
N-(2-methoxy-2-phenylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 47187692
tert-butyl N-[(2S)-2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 97247580
tert-butyl N-[2-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]acetyl]amino]-2-naphthalen-2-ylethyl]carbamate
CID 75393204
3,5-dimethyl-N-(1-pyridin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 3632907

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide (CID 154875332) is 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide is C=CC(=O)NCC(NC(=O)c1c(C)noc1C)c1ccc2ccccc2c1.
What is the InChIKey of 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is BCOQUVSTUHMKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-19(25)22-12-18(23-21(26)20-13(2)24-27-14(20)3)17-10-9-15-7-5-6-8-16(15)11-17/h4-11,18H,1,12H2,2-3H3,(H,22,25)(H,23,26).
What are the key properties of 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide?
3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-naphthalen-2-yl-2-(prop-2-enoylamino)ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 154875332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).