3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide

C23H23N3O4S — CID 55727354

IUPAC3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
SMILESCc1nc(COc2ccccc2C=CC(=O)Nc2ccc(OCCC(N)=O)cc2)cs1
InChIInChI=1S/C23H23N3O4S/c1-16-25-19(15-31-16)14-30-21-5-3-2-4-17(21)6-11-23(28)26-18-7-9-20(10-8-18)29-13-12-22(24)27/h2-11,15H,12-14H2,1H3,(H2,24,27)(H,26,28)
InChIKeyKIPPYVZHXGRCKA-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.94
Rot. Bonds10

About 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide

3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide (PubChem CID 55727354) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide.

Molecular Properties

Compound Name3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
PubChem CID55727354
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
SMILESCc1nc(COc2ccccc2C=CC(=O)Nc2ccc(OCCC(N)=O)cc2)cs1
InChIInChI=1S/C23H23N3O4S/c1-16-25-19(15-31-16)14-30-21-5-3-2-4-17(21)6-11-23(28)26-18-7-9-20(10-8-18)29-13-12-22(24)27/h2-11,15H,12-14H2,1H3,(H2,24,27)(H,26,28)
InChIKeyKIPPYVZHXGRCKA-UHFFFAOYSA-N
XLogP3.94
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 30861188
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 16598565
(E)-N-[4-(1H-imidazol-2-yl)phenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 60613133
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890187
N-[2-(3,4-difluorophenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72688695
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55514740
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide
CID 46463413

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide?
The IUPAC name of 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide (CID 55727354) is 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide.
What is the SMILES notation for 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide?
The canonical SMILES for 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide is Cc1nc(COc2ccccc2C=CC(=O)Nc2ccc(OCCC(N)=O)cc2)cs1.
What is the InChIKey of 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide?
The InChIKey is KIPPYVZHXGRCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-16-25-19(15-31-16)14-30-21-5-3-2-4-17(21)6-11-23(28)26-18-7-9-20(10-8-18)29-13-12-22(24)27/h2-11,15H,12-14H2,1H3,(H2,24,27)(H,26,28).
What are the key properties of 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide?
3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide has a molecular weight of 437.52 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide is sourced from PubChem (CID 55727354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).