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

C23H25N3O5S2 — CID 16599816

IUPAC(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H25N3O5S2/c1-16-24-19(15-32-16)14-31-20-9-5-17(6-10-20)7-12-23(27)25-18-8-11-21(30-4)22(13-18)33(28,29)26(2)3/h5-13,15H,14H2,1-4H3,(H,25,27)/b12-7+
InChIKeySZCVVGWVLFTPNL-KPKJPENVSA-N
MW487.60 g/mol
LogP3.94
Rot. Bonds9

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

(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 16599816) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID16599816
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C23H25N3O5S2/c1-16-24-19(15-32-16)14-31-20-9-5-17(6-10-20)7-12-23(27)25-18-8-11-21(30-4)22(13-18)33(28,29)26(2)3/h5-13,15H,14H2,1-4H3,(H,25,27)/b12-7+
InChIKeySZCVVGWVLFTPNL-KPKJPENVSA-N
XLogP3.94
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 38238010
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495
(E)-N-(4-chloro-2-methoxy-5-methylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18278222
(E)-N-(2-methyl-5-methylsulfonylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41466557
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26031654
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16597699
(E)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16591739
(E)-N-(2-acetylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43038752
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9106601
3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
CID 55778678
(E)-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24600293

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 16599816) is (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(OCc3csc(C)n3)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is SZCVVGWVLFTPNL-KPKJPENVSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-16-24-19(15-32-16)14-31-20-9-5-17(6-10-20)7-12-23(27)25-18-8-11-21(30-4)22(13-18)33(28,29)26(2)3/h5-13,15H,14H2,1-4H3,(H,25,27)/b12-7+.
What are the key properties of (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 487.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 16599816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).