(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C25H29N3O4S2 — CID 16591668

IUPAC(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C25H29N3O4S2/c1-5-28(6-2)34(30,31)22-13-11-18(3)23(15-22)27-25(29)14-12-20-9-7-8-10-24(20)32-16-21-17-33-19(4)26-21/h7-15,17H,5-6,16H2,1-4H3,(H,27,29)/b14-12+
InChIKeyJZKBZAGFVPJUTP-WYMLVPIESA-N
MW499.66 g/mol
LogP5.02
Rot. Bonds10

About (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16591668) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID16591668
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1
InChIInChI=1S/C25H29N3O4S2/c1-5-28(6-2)34(30,31)22-13-11-18(3)23(15-22)27-25(29)14-12-20-9-7-8-10-24(20)32-16-21-17-33-19(4)26-21/h7-15,17H,5-6,16H2,1-4H3,(H,27,29)/b14-12+
InChIKeyJZKBZAGFVPJUTP-WYMLVPIESA-N
XLogP5.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
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-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(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-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591739
(E)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590499
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16591668) is (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)c1.
What is the InChIKey of (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is JZKBZAGFVPJUTP-WYMLVPIESA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-5-28(6-2)34(30,31)22-13-11-18(3)23(15-22)27-25(29)14-12-20-9-7-8-10-24(20)32-16-21-17-33-19(4)26-21/h7-15,17H,5-6,16H2,1-4H3,(H,27,29)/b14-12+.
What are the key properties of (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 499.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16591668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).