[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone

C22H26N4OS2 — CID 78847857

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4OS2/c1-13(2)19-23-14(3)18(21(25-19)28-4)22(27)26-11-9-15(10-12-26)20-24-16-7-5-6-8-17(16)29-20/h5-8,13,15H,9-12H2,1-4H3
InChIKeyXSYKEUYSHUNOSN-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.26
Rot. Bonds4

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 78847857) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
PubChem CID78847857
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H26N4OS2/c1-13(2)19-23-14(3)18(21(25-19)28-4)22(27)26-11-9-15(10-12-26)20-24-16-7-5-6-8-17(16)29-20/h5-8,13,15H,9-12H2,1-4H3
InChIKeyXSYKEUYSHUNOSN-UHFFFAOYSA-N
XLogP5.26
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(2-methylpropylsulfanyl)phenyl]methanone
CID 21007846
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 9218779
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 9218650
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134016033
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 21007826
N-[1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 78775818
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8751835

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone (CID 78847857) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone is CSc1nc(C(C)C)nc(C)c1C(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
The InChIKey is XSYKEUYSHUNOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-13(2)19-23-14(3)18(21(25-19)28-4)22(27)26-11-9-15(10-12-26)20-24-16-7-5-6-8-17(16)29-20/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 426.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 78847857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).