2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C23H25N5O4S2 — CID 5307485

IUPAC2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-11-19-20(12-14)33-23(24-19)25-21(29)13-28(17-7-9-18(32-5)10-8-17)34(30,31)22-15(2)26-27(4)16(22)3/h6-12H,13H2,1-5H3,(H,24,25,29)
InChIKeyGQWGPLPTWBAFEK-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.80
Rot. Bonds7

About 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 5307485) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID5307485
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C23H25N5O4S2/c1-14-6-11-19-20(12-14)33-23(24-19)25-21(29)13-28(17-7-9-18(32-5)10-8-17)34(30,31)22-15(2)26-27(4)16(22)3/h6-12H,13H2,1-5H3,(H,24,25,29)
InChIKeyGQWGPLPTWBAFEK-UHFFFAOYSA-N
XLogP3.80
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 5307485) is 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc(N(CC(=O)Nc2nc3ccc(C)cc3s2)S(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is GQWGPLPTWBAFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14-6-11-19-20(12-14)33-23(24-19)25-21(29)13-28(17-7-9-18(32-5)10-8-17)34(30,31)22-15(2)26-27(4)16(22)3/h6-12H,13H2,1-5H3,(H,24,25,29).
What are the key properties of 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 499.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 5307485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).