4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

C17H18N4OS2 — CID 135654182

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2nc3ccccc3s2)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C17H18N4OS2/c22-15-10-12(18-16(20-15)21-8-4-1-5-9-21)11-23-17-19-13-6-2-3-7-14(13)24-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,20,22)
InChIKeyVQNZUIURYCPPJL-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.66
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135654182) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID135654182
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2nc3ccccc3s2)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C17H18N4OS2/c22-15-10-12(18-16(20-15)21-8-4-1-5-9-21)11-23-17-19-13-6-2-3-7-14(13)24-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,20,22)
InChIKeyVQNZUIURYCPPJL-UHFFFAOYSA-N
XLogP3.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135644902
4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135978506
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2096543
2-(4-benzylpiperazin-4-ium-1-yl)-4-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135748210
2-(4-benzylpiperazin-1-yl)-4-(pyrimidin-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135652867
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 4893614
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 135654182) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is O=c1cc(CSc2nc3ccccc3s2)nc(N2CCCCC2)[nH]1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is VQNZUIURYCPPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c22-15-10-12(18-16(20-15)21-8-4-1-5-9-21)11-23-17-19-13-6-2-3-7-14(13)24-17/h2-3,6-7,10H,1,4-5,8-9,11H2,(H,18,20,22).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 358.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135654182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).