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

C17H18N4OS2 — CID 46304723

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C17H18N4OS2/c1-4-13(23-15-8-11(3)18-9-19-15)16(22)21-17-20-12-6-5-10(2)7-14(12)24-17/h5-9,13H,4H2,1-3H3,(H,20,21,22)
InChIKeyQSZMKXHCCYFIDW-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.21
Rot. Bonds5

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

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (PubChem CID 46304723) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
PubChem CID46304723
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1
InChIInChI=1S/C17H18N4OS2/c1-4-13(23-15-8-11(3)18-9-19-15)16(22)21-17-20-12-6-5-10(2)7-14(12)24-17/h5-9,13H,4H2,1-3H3,(H,20,21,22)
InChIKeyQSZMKXHCCYFIDW-UHFFFAOYSA-N
XLogP4.21
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46304937
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304773
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304722
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
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-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 43101771
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)butanamide
CID 46304677
(2S)-2-(2-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 35122221
2-(4-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18853993

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide (CID 46304723) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide is CCC(Sc1cc(C)ncn1)C(=O)Nc1nc2ccc(C)cc2s1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
The InChIKey is QSZMKXHCCYFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-4-13(23-15-8-11(3)18-9-19-15)16(22)21-17-20-12-6-5-10(2)7-14(12)24-17/h5-9,13H,4H2,1-3H3,(H,20,21,22).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide has a molecular weight of 358.49 g/mol, XLogP of 4.21, 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-(6-methylpyrimidin-4-yl)sulfanylbutanamide is sourced from PubChem (CID 46304723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).