3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

C21H27BrN2O5S2 — CID 68548190

IUPAC3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Cc1ncc(Br)s1
InChIInChI=1S/C21H27BrN2O5S2/c1-3-4-5-12-31(26,27)24-20(25)9-7-16-6-8-18(29-11-10-28-2)13-17(16)14-21-23-15-19(22)30-21/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,24,25)
InChIKeyPVVBIPBCYPLJPR-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.17
Rot. Bonds13

About 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68548190) has the molecular formula C21H27BrN2O5S2 and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
PubChem CID68548190
Molecular FormulaC21H27BrN2O5S2
Molecular Weight531.49 g/mol
Exact Mass530.05
IUPAC Name3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Cc1ncc(Br)s1
InChIInChI=1S/C21H27BrN2O5S2/c1-3-4-5-12-31(26,27)24-20(25)9-7-16-6-8-18(29-11-10-28-2)13-17(16)14-21-23-15-19(22)30-21/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,24,25)
InChIKeyPVVBIPBCYPLJPR-UHFFFAOYSA-N
XLogP4.17
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 70685690
2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide
CID 68553513
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589
tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
CID 90763271
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-methylsulfonylpropoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 69078167
(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 71329520
3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861237
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
3-(4-bromothiophen-2-yl)-N-propylsulfonylprop-2-enamide
CID 71987845
3-(3-naphthalen-1-ylthiophen-2-yl)-N-pentylsulfonylprop-2-enamide
CID 66860649
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[6-(2-methoxyethoxy)-3-pyridinyl]prop-2-enamide
CID 55635307
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 21198572

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 68548190) is 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Cc1ncc(Br)s1.
What is the InChIKey of 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is PVVBIPBCYPLJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5S2/c1-3-4-5-12-31(26,27)24-20(25)9-7-16-6-8-18(29-11-10-28-2)13-17(16)14-21-23-15-19(22)30-21/h6-9,13,15H,3-5,10-12,14H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 531.49 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68548190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).