6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one

C21H23N3O3S — CID 86695638

IUPAC6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one
SMILESCOc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-13-23-15-8-7-14(11-18(15)28-13)12-24-16(5-4-6-19(24)25)20-17(26-2)9-10-22-21(20)27-3/h7-11,16H,4-6,12H2,1-3H3
InChIKeyBVDMAVDFBWSINA-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.27
Rot. Bonds5

About 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one

6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one (PubChem CID 86695638) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one
PubChem CID86695638
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one
SMILESCOc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2nc(C)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-13-23-15-8-7-14(11-18(15)28-13)12-24-16(5-4-6-19(24)25)20-17(26-2)9-10-22-21(20)27-3/h7-11,16H,4-6,12H2,1-3H3
InChIKeyBVDMAVDFBWSINA-UHFFFAOYSA-N
XLogP4.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one?
The IUPAC name of 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one (CID 86695638) is 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one?
The canonical SMILES for 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one is COc1ccnc(OC)c1C1CCCC(=O)N1Cc1ccc2nc(C)sc2c1.
What is the InChIKey of 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one?
The InChIKey is BVDMAVDFBWSINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-23-15-8-7-14(11-18(15)28-13)12-24-16(5-4-6-19(24)25)20-17(26-2)9-10-22-21(20)27-3/h7-11,16H,4-6,12H2,1-3H3.
What are the key properties of 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one?
6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxy-3-pyridinyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]piperidin-2-one is sourced from PubChem (CID 86695638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).