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

C22H20N4OS2 — CID 46304937

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C22H20N4OS2/c1-3-18(21(27)26-22-25-16-10-9-14(2)11-19(16)29-22)28-20-12-17(23-13-24-20)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3,(H,25,26,27)
InChIKeyCFVALUBHXGBEKW-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.57
Rot. Bonds6

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

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304937) 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-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304937
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C22H20N4OS2/c1-3-18(21(27)26-22-25-16-10-9-14(2)11-19(16)29-22)28-20-12-17(23-13-24-20)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3,(H,25,26,27)
InChIKeyCFVALUBHXGBEKW-UHFFFAOYSA-N
XLogP5.57
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304723
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304724
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305075
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
N-(2,3-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304908
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-(2-fluorophenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300902
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304773
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
ethyl 4-phenyl-2-[2-(6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 46305026
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide (CID 46304937) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(-c2ccccc2)ncn1)C(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is CFVALUBHXGBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-3-18(21(27)26-22-25-16-10-9-14(2)11-19(16)29-22)28-20-12-17(23-13-24-20)15-7-5-4-6-8-15/h4-13,18H,3H2,1-2H3,(H,25,26,27).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 420.56 g/mol, XLogP of 5.57, 6 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-(6-phenylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).