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

C24H26N2O3S — CID 41464841

IUPAC(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1cccc(OCCN(C)C(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C24H26N2O3S/c1-18-7-6-9-22(15-18)28-14-13-26(3)24(27)12-11-20-8-4-5-10-23(20)29-16-21-17-30-19(2)25-21/h4-12,15,17H,13-14,16H2,1-3H3/b12-11+
InChIKeyLXANJKFJFPIAAH-VAWYXSNFSA-N
MW422.55 g/mol
LogP4.89
Rot. Bonds9

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

(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 41464841) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID41464841
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1cccc(OCCN(C)C(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C24H26N2O3S/c1-18-7-6-9-22(15-18)28-14-13-26(3)24(27)12-11-20-8-4-5-10-23(20)29-16-21-17-30-19(2)25-21/h4-12,15,17H,13-14,16H2,1-3H3/b12-11+
InChIKeyLXANJKFJFPIAAH-VAWYXSNFSA-N
XLogP4.89
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl) (E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoate
CID 55643082
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31840850
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
N-[(3-ethoxyphenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55784159
N-[2-(3,4-difluorophenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72688695
(E)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 41438329
3-[4-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenoxy]propanamide
CID 55727354
methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 55514232
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55963725
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591668
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 26980460

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 41464841) is (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1cccc(OCCN(C)C(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1.
What is the InChIKey of (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is LXANJKFJFPIAAH-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-18-7-6-9-22(15-18)28-14-13-26(3)24(27)12-11-20-8-4-5-10-23(20)29-16-21-17-30-19(2)25-21/h4-12,15,17H,13-14,16H2,1-3H3/b12-11+.
What are the key properties of (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 422.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 41464841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).