2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one

C18H20N4OS — CID 136696054

IUPAC2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1ccc2nc(N3CCC[C@H](c4cc(=O)[nH]c(C)n4)C3)sc2c1
InChIInChI=1S/C18H20N4OS/c1-11-5-6-14-16(8-11)24-18(21-14)22-7-3-4-13(10-22)15-9-17(23)20-12(2)19-15/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,23)/t13-/m0/s1
InChIKeyNJVDJVBUTRQBJM-ZDUSSCGKSA-N
MW340.45 g/mol
LogP3.38
Rot. Bonds2

About 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136696054) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136696054
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1ccc2nc(N3CCC[C@H](c4cc(=O)[nH]c(C)n4)C3)sc2c1
InChIInChI=1S/C18H20N4OS/c1-11-5-6-14-16(8-11)24-18(21-14)22-7-3-4-13(10-22)15-9-17(23)20-12(2)19-15/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,23)/t13-/m0/s1
InChIKeyNJVDJVBUTRQBJM-ZDUSSCGKSA-N
XLogP3.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137036839
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
N-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171335662
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
2-methyl-4-[1-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 138384761
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782824
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
ethyl 4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 90611667

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136696054) is 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one is Cc1ccc2nc(N3CCC[C@H](c4cc(=O)[nH]c(C)n4)C3)sc2c1.
What is the InChIKey of 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is NJVDJVBUTRQBJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-5-6-14-16(8-11)24-18(21-14)22-7-3-4-13(10-22)15-9-17(23)20-12(2)19-15/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 340.45 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3S)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136696054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).