N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

C22H20N4OS2 — CID 46305075

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1ccc2nc(NC(=O)C(C)Sc3cc(-c4ccccc4)nc(C)n3)sc2c1
InChIInChI=1S/C22H20N4OS2/c1-13-9-10-17-19(11-13)29-22(25-17)26-21(27)14(2)28-20-12-18(23-15(3)24-20)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,25,26,27)
InChIKeyOWWBIGGBHXUHGM-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.49
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46305075) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46305075
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1ccc2nc(NC(=O)C(C)Sc3cc(-c4ccccc4)nc(C)n3)sc2c1
InChIInChI=1S/C22H20N4OS2/c1-13-9-10-17-19(11-13)29-22(25-17)26-21(27)14(2)28-20-12-18(23-15(3)24-20)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,25,26,27)
InChIKeyOWWBIGGBHXUHGM-UHFFFAOYSA-N
XLogP5.49
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 46305080
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46305104
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936631
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
CID 8882295
2-methyl-N-[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23095609
(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
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 N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46305075) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is Cc1ccc2nc(NC(=O)C(C)Sc3cc(-c4ccccc4)nc(C)n3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is OWWBIGGBHXUHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-13-9-10-17-19(11-13)29-22(25-17)26-21(27)14(2)28-20-12-18(23-15(3)24-20)16-7-5-4-6-8-16/h4-12,14H,1-3H3,(H,25,26,27).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 420.56 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46305075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).