3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C22H22N2O3S — CID 4586073

IUPAC3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(C)cs2)ccc1OCc1ccccc1C
InChIInChI=1S/C22H22N2O3S/c1-15-6-4-5-7-18(15)13-27-19-10-8-17(12-20(19)26-3)9-11-21(25)24-22-23-16(2)14-28-22/h4-12,14H,13H2,1-3H3,(H,23,24,25)
InChIKeyINTCQUMGSBGWQN-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.00
Rot. Bonds7

About 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 4586073) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID4586073
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2nc(C)cs2)ccc1OCc1ccccc1C
InChIInChI=1S/C22H22N2O3S/c1-15-6-4-5-7-18(15)13-27-19-10-8-17(12-20(19)26-3)9-11-21(25)24-22-23-16(2)14-28-22/h4-12,14H,13H2,1-3H3,(H,23,24,25)
InChIKeyINTCQUMGSBGWQN-UHFFFAOYSA-N
XLogP5.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990
(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19227067
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 19176949
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19177014
N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3610452
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19212203
ethyl 2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19177010
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 53267331
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1180262

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 4586073) is 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(C)cs2)ccc1OCc1ccccc1C.
What is the InChIKey of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is INTCQUMGSBGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-6-4-5-7-18(15)13-27-19-10-8-17(12-20(19)26-3)9-11-21(25)24-22-23-16(2)14-28-22/h4-12,14H,13H2,1-3H3,(H,23,24,25).
What are the key properties of 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 394.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4586073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).