N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide

C21H18ClN3O3 — CID 166422279

IUPACN-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)NCc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18ClN3O3/c1-2-20(26)23-12-15-5-3-4-6-18(15)21(27)24-13-17-11-19(25-28-17)14-7-9-16(22)10-8-14/h2-11H,1,12-13H2,(H,23,26)(H,24,27)
InChIKeyQGHDTTHZANDGDF-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.73
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide

N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166422279) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166422279
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)NCc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H18ClN3O3/c1-2-20(26)23-12-15-5-3-4-6-18(15)21(27)24-13-17-11-19(25-28-17)14-7-9-16(22)10-8-14/h2-11H,1,12-13H2,(H,23,26)(H,24,27)
InChIKeyQGHDTTHZANDGDF-UHFFFAOYSA-N
XLogP3.73
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.73
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

N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422248
N-[(3-phenyl-1,2-oxazol-5-yl)methyl]naphthalene-1-carboxamide
CID 71895813
N-[[2-[2-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421871
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
CID 167935125
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
N-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]pyridine-2-carboxamide
CID 46949493
2,5-dichloro-N-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyridine-3-carboxamide
CID 138465240
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
(1S,3S,4S)-3-amino-N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 154815849
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-oxo-3-(propan-2-ylamino)hexanamide
CID 163952439
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
CID 166422175

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide (CID 166422279) is N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccccc1C(=O)NCc1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is QGHDTTHZANDGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-20(26)23-12-15-5-3-4-6-18(15)21(27)24-13-17-11-19(25-28-17)14-7-9-16(22)10-8-14/h2-11H,1,12-13H2,(H,23,26)(H,24,27).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide?
N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 395.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166422279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).