N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide

C16H15ClN4OS2 — CID 46304724

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN4OS2/c1-3-12(23-14-6-9(2)18-8-19-14)15(22)21-16-20-11-5-4-10(17)7-13(11)24-16/h4-8,12H,3H2,1-2H3,(H,20,21,22)
InChIKeyRSUUQQHZELAJGB-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.56
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304724) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304724
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H15ClN4OS2/c1-3-12(23-14-6-9(2)18-8-19-14)15(22)21-16-20-11-5-4-10(17)7-13(11)24-16/h4-8,12H,3H2,1-2H3,(H,20,21,22)
InChIKeyRSUUQQHZELAJGB-UHFFFAOYSA-N
XLogP4.56
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.56
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-methyl-1,3-benzothiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304773
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46304138
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304722
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
ethyl 2-[2-[2-(6-methylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304781
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
CID 46302045
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)butanamide
CID 46304677

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (CID 46304724) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is RSUUQQHZELAJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c1-3-12(23-14-6-9(2)18-8-19-14)15(22)21-16-20-11-5-4-10(17)7-13(11)24-16/h4-8,12H,3H2,1-2H3,(H,20,21,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 378.91 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).