4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C17H19N5OS — CID 136782824

IUPAC4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H19N5OS/c1-11-18-15(8-17(23)19-11)13-3-2-6-22(10-13)9-12-4-5-14-16(7-12)21-24-20-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19,23)/t13-/m0/s1
InChIKeyKEPLVOFNCRDYBF-ZDUSSCGKSA-N
MW341.44 g/mol
LogP2.46
Rot. Bonds3

About 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136782824) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136782824
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc(=O)[nH]1
InChIInChI=1S/C17H19N5OS/c1-11-18-15(8-17(23)19-11)13-3-2-6-22(10-13)9-12-4-5-14-16(7-12)21-24-20-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19,23)/t13-/m0/s1
InChIKeyKEPLVOFNCRDYBF-ZDUSSCGKSA-N
XLogP2.46
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-methyl-4-[(3S)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782782
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706417
methyl 4-[[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 136706483
2-methyl-4-[(3S)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706475
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
2-methyl-4-[(3R)-1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706476
4-[(3S)-1-(furan-2-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136706410
2-methyl-4-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782835
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782821
2-methyl-4-[(3S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136782802
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
4-[(3R)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136728331

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136782824) is 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@H]2CCCN(Cc3ccc4nsnc4c3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KEPLVOFNCRDYBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-11-18-15(8-17(23)19-11)13-3-2-6-22(10-13)9-12-4-5-14-16(7-12)21-24-20-14/h4-5,7-8,13H,2-3,6,9-10H2,1H3,(H,18,19,23)/t13-/m0/s1.
What are the key properties of 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 341.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136782824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).