3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide

C30H33ClN3O5P — CID 87796915

IUPAC3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(NCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C30H33ClN3O5P/c1-3-37-40(36,38-4-2)21-23-10-16-26(17-11-23)33-28(35)19-18-27-29(24-12-14-25(31)15-13-24)34-30(39-27)32-20-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyIMBZEBZFVGRXSW-UHFFFAOYSA-N
MW582.04 g/mol
LogP7.94
Rot. Bonds14

About 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide

3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 87796915) has the molecular formula C30H33ClN3O5P and a molecular weight of 582.04 g/mol. Its IUPAC name is 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID87796915
Molecular FormulaC30H33ClN3O5P
Molecular Weight582.04 g/mol
Exact Mass581.18
IUPAC Name3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(NCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C30H33ClN3O5P/c1-3-37-40(36,38-4-2)21-23-10-16-26(17-11-23)33-28(35)19-18-27-29(24-12-14-25(31)15-13-24)34-30(39-27)32-20-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyIMBZEBZFVGRXSW-UHFFFAOYSA-N
XLogP7.94
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 86760440
3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796761
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(3-methyl-5-phenyl-1,2-oxazol-4-yl)propanamide
CID 86591382
N-[4-(diethoxyphosphorylmethyl)phenyl]-4-(5-phenyl-1,2-oxazol-4-yl)butanamide
CID 22221010
3-[5-(4-chloro-3-fluorophenyl)-1,2-oxazol-4-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87889750
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 10276319
3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[4-(dimethoxyphosphorylmethyl)phenyl]propanamide
CID 139968628
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
CID 5299506
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]propanamide
CID 87890103
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[5-(4-methylsulfonylphenyl)-1,2-oxazol-4-yl]propanamide
CID 87890022
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 3868557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 87796915) is 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2oc(NCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1)OCC.
What is the InChIKey of 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is IMBZEBZFVGRXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN3O5P/c1-3-37-40(36,38-4-2)21-23-10-16-26(17-11-23)33-28(35)19-18-27-29(24-12-14-25(31)15-13-24)34-30(39-27)32-20-22-8-6-5-7-9-22/h5-17H,3-4,18-21H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 582.04 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 87796915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).