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

C25H29N3O4S2 — CID 30304502

IUPAC(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)c2)cs1
InChIInChI=1S/C25H29N3O4S2/c1-18(2)28-34(30,31)17-22-9-5-4-8-21(22)14-26-25(29)12-11-20-7-6-10-24(13-20)32-15-23-16-33-19(3)27-23/h4-13,16,18,28H,14-15,17H2,1-3H3,(H,26,29)/b12-11+
InChIKeyUCMRJUZCFAWOOE-VAWYXSNFSA-N
MW499.66 g/mol
LogP4.19
Rot. Bonds11

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

(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 30304502) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID30304502
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)c2)cs1
InChIInChI=1S/C25H29N3O4S2/c1-18(2)28-34(30,31)17-22-9-5-4-8-21(22)14-26-25(29)12-11-20-7-6-10-24(13-20)32-15-23-16-33-19(3)27-23/h4-13,16,18,28H,14-15,17H2,1-3H3,(H,26,29)/b12-11+
InChIKeyUCMRJUZCFAWOOE-VAWYXSNFSA-N
XLogP4.19
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.19
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-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 86950525
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 46491012
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 26130380
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-N-[2-(4-fluorophenyl)ethyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26022578
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 103599713
N-(4-methylcyclohexyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 74300519
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide (CID 30304502) is (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NCc3ccccc3CS(=O)(=O)NC(C)C)c2)cs1.
What is the InChIKey of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is UCMRJUZCFAWOOE-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-18(2)28-34(30,31)17-22-9-5-4-8-21(22)14-26-25(29)12-11-20-7-6-10-24(13-20)32-15-23-16-33-19(3)27-23/h4-13,16,18,28H,14-15,17H2,1-3H3,(H,26,29)/b12-11+.
What are the key properties of (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 499.66 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 30304502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).