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

C30H30ClN4O5P — CID 87796761

IUPAC3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2cccc(Cl)c2)cc1)OCC
InChIInChI=1S/C30H30ClN4O5P/c1-3-38-41(37,39-4-2)19-21-12-14-24(15-13-21)33-28(36)17-16-27-29(22-8-7-9-23(31)18-22)34-30(40-27)35-20-32-25-10-5-6-11-26(25)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H,33,36)
InChIKeyFXRAXPVBAMZUKS-UHFFFAOYSA-N
MW593.02 g/mol
LogP7.67
Rot. Bonds12

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

3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (PubChem CID 87796761) has the molecular formula C30H30ClN4O5P and a molecular weight of 593.02 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
PubChem CID87796761
Molecular FormulaC30H30ClN4O5P
Molecular Weight593.02 g/mol
Exact Mass592.16
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2cccc(Cl)c2)cc1)OCC
InChIInChI=1S/C30H30ClN4O5P/c1-3-38-41(37,39-4-2)19-21-12-14-24(15-13-21)33-28(36)17-16-27-29(22-8-7-9-23(31)18-22)34-30(40-27)35-20-32-25-10-5-6-11-26(25)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H,33,36)
InChIKeyFXRAXPVBAMZUKS-UHFFFAOYSA-N
XLogP7.67
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.02
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
CID 21088557
3-[4-(4-chlorophenyl)-2-imidazol-1-yl-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 86760440
methyl 4-[3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]benzoate
CID 21088528
3-[2-(benzylamino)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide
CID 87796915
4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide
CID 69368314
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propanamide
CID 21088503
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(2,5-dichlorophenyl)methyl]propanamide
CID 21088479
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 71214458
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]propanamide
CID 21088545
2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid
CID 21088394
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[2-(benzylamino)-2-oxoethyl]propanamide
CID 21088459
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-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide (CID 87796761) is 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is CCOP(=O)(Cc1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2cccc(Cl)c2)cc1)OCC.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
The InChIKey is FXRAXPVBAMZUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN4O5P/c1-3-38-41(37,39-4-2)19-21-12-14-24(15-13-21)33-28(36)17-16-27-29(22-8-7-9-23(31)18-22)34-30(40-27)35-20-32-25-10-5-6-11-26(25)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H,33,36).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide has a molecular weight of 593.02 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-(diethoxyphosphorylmethyl)phenyl]propanamide is sourced from PubChem (CID 87796761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).