2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide

C21H19N5O3S3 — CID 46305080

IUPAC2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O3S3/c1-12(30-19-11-17(23-13(2)24-19)14-6-4-3-5-7-14)20(27)26-21-25-16-9-8-15(32(22,28)29)10-18(16)31-21/h3-12H,1-2H3,(H2,22,28,29)(H,25,26,27)
InChIKeyJBZXVQJDQOQOCB-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.83
Rot. Bonds6

About 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide

2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46305080) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID46305080
Molecular FormulaC21H19N5O3S3
Molecular Weight485.62 g/mol
Exact Mass485.07
IUPAC Name2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1nc(SC(C)C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H19N5O3S3/c1-12(30-19-11-17(23-13(2)24-19)14-6-4-3-5-7-14)20(27)26-21-25-16-9-8-15(32(22,28)29)10-18(16)31-21/h3-12H,1-2H3,(H2,22,28,29)(H,25,26,27)
InChIKeyJBZXVQJDQOQOCB-UHFFFAOYSA-N
XLogP3.83
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305075
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
CID 46302045
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
2-phenylsulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
CID 7254675
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide (CID 46305080) is 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide is Cc1nc(SC(C)C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is JBZXVQJDQOQOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-12(30-19-11-17(23-13(2)24-19)14-6-4-3-5-7-14)20(27)26-21-25-16-9-8-15(32(22,28)29)10-18(16)31-21/h3-12H,1-2H3,(H2,22,28,29)(H,25,26,27).
What are the key properties of 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide?
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 485.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46305080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).