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

C24H24N6O4S — CID 55608988

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

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 55608988) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 55608988
• Molecular Formula: C24H24N6O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cccc(-n3nnnc3SC)c2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C24H24N6O4S/c1-15-20(16(2)34-27-15)14-33-21-10-8-17(12-22(21)32-3)9-11-23(31)25-18-6-5-7-19(13-18)30-24(35-4)26-28-29-30/h5-13H,14H2,1-4H3,(H,25,31)/b11-9+
• InChIKey: MWDJVXYUZPRTOE-PKNBQFBNSA-N
• XLogP: 4.23
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (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) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccc(-n3nnnc3SC)c2)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is MWDJVXYUZPRTOE-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-15-20(16(2)34-27-15)14-33-21-10-8-17(12-22(21)32-3)9-11-23(31)25-18-6-5-7-19(13-18)30-24(35-4)26-28-29-30/h5-13H,14H2,1-4H3,(H,25,31)/b11-9+.

What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide?

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 492.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55608988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).