3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide

C27H29N3O6 — CID 55797040

IUPAC3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H29N3O6/c1-18-23(19(2)36-29-18)17-35-24-9-7-20(15-25(24)33-3)8-10-26(31)28-22-6-4-5-21(16-22)27(32)30-11-13-34-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,31)
InChIKeyBOTKKSNRMPDQDZ-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide

3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 55797040) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
PubChem CID55797040
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C27H29N3O6/c1-18-23(19(2)36-29-18)17-35-24-9-7-20(15-25(24)33-3)8-10-26(31)28-22-6-4-5-21(16-22)27(32)30-11-13-34-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,31)
InChIKeyBOTKKSNRMPDQDZ-UHFFFAOYSA-N
XLogP4.00
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 17205470
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
CID 55608988
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 32965222
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78859878
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359320
(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 55915825
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 32980348
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 55754096
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
CID 74334429
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(3-methylbutan-2-yl)prop-2-enamide
CID 78780148
(E)-N-(2,4-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 35539849

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide (CID 55797040) is 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)ccc1OCc1c(C)noc1C.
What is the InChIKey of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is BOTKKSNRMPDQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-18-23(19(2)36-29-18)17-35-24-9-7-20(15-25(24)33-3)8-10-26(31)28-22-6-4-5-21(16-22)27(32)30-11-13-34-14-12-30/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,31).
What are the key properties of 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 491.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(morpholine-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55797040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).