N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide

C21H27N3O5S3 — CID 46387706

IUPACN-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C21H27N3O5S3/c1-4-5-10-29-16-8-6-15(7-9-16)12-22-18(25)13-24-17-11-20(32(27,28)23(2)3)31-21(17)30-14-19(24)26/h6-9,11H,4-5,10,12-14H2,1-3H3,(H,22,25)
InChIKeyQJTHZKFGYKFNNA-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.93
Rot. Bonds10

About N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide

N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide (PubChem CID 46387706) has the molecular formula C21H27N3O5S3 and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide
PubChem CID46387706
Molecular FormulaC21H27N3O5S3
Molecular Weight497.66 g/mol
Exact Mass497.11
IUPAC NameN-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide
SMILESCCCCOc1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C21H27N3O5S3/c1-4-5-10-29-16-8-6-15(7-9-16)12-22-18(25)13-24-17-11-20(32(27,28)23(2)3)31-21(17)30-14-19(24)26/h6-9,11H,4-5,10,12-14H2,1-3H3,(H,22,25)
InChIKeyQJTHZKFGYKFNNA-UHFFFAOYSA-N
XLogP2.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 46387705
2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 46387681
N-[(2-chlorophenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide
CID 46387666
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-oxo-6-pyrrolidin-1-ylsulfonylthieno[2,3-b][1,4]thiazin-1-yl)acetamide
CID 46387656
2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 20886493
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 78810663
N-butyl-2-[6-(2-methylpropyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide
CID 20974420
4-[2-(benzylamino)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777166
N-[(4-ethylphenyl)methyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575300
N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50776845
2-[6-(2-methylpropyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 20974403
4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777285

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide (CID 46387706) is N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide is CCCCOc1ccc(CNC(=O)CN2C(=O)CSc3sc(S(=O)(=O)N(C)C)cc32)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide?
The InChIKey is QJTHZKFGYKFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S3/c1-4-5-10-29-16-8-6-15(7-9-16)12-22-18(25)13-24-17-11-20(32(27,28)23(2)3)31-21(17)30-14-19(24)26/h6-9,11H,4-5,10,12-14H2,1-3H3,(H,22,25).
What are the key properties of N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide?
N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide has a molecular weight of 497.66 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-2-[6-(dimethylsulfamoyl)-2-oxothieno[2,3-b][1,4]thiazin-1-yl]acetamide is sourced from PubChem (CID 46387706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).