bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate

C36H38N8O7S4 — CID 134540728

IUPACbis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O
InChIInChI=1S/2C18H18N4O3S2.H2O/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1H2
InChIKeyDXNWTCVGDFTPBI-UHFFFAOYSA-N
MW823.02 g/mol
LogP3.91
Rot. Bonds10

About bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate

bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate (PubChem CID 134540728) has the molecular formula C36H38N8O7S4 and a molecular weight of 823.02 g/mol. Its IUPAC name is bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate.

Molecular Properties

Compound Namebis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate
PubChem CID134540728
Molecular FormulaC36H38N8O7S4
Molecular Weight823.02 g/mol
Exact Mass822.17
IUPAC Namebis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O
InChIInChI=1S/2C18H18N4O3S2.H2O/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1H2
InChIKeyDXNWTCVGDFTPBI-UHFFFAOYSA-N
XLogP3.91
TPSA244.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.02
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate?
The IUPAC name of bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate (CID 134540728) is bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate.
What is the SMILES notation for bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate?
The canonical SMILES for bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate is Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O.
What is the InChIKey of bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate?
The InChIKey is DXNWTCVGDFTPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N4O3S2.H2O/c2*1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;/h2*3-10H,11H2,1-2H3,(H2,19,24,25);1H2.
What are the key properties of bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate?
bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate has a molecular weight of 823.02 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide);hydrate is sourced from PubChem (CID 134540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).