2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

C20H24N6OS — CID 166989799

IUPAC2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC1Nc2cc(CN3CCN(c4ncc5c(n4)CCNC5=O)CC3)ccc2S1
InChIInChI=1S/C20H24N6OS/c1-13-23-17-10-14(2-3-18(17)28-13)12-25-6-8-26(9-7-25)20-22-11-15-16(24-20)4-5-21-19(15)27/h2-3,10-11,13,23H,4-9,12H2,1H3,(H,21,27)
InChIKeyHPMRPAXEMUEWBX-UHFFFAOYSA-N
MW396.52 g/mol
LogP1.95
Rot. Bonds3

About 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166989799) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID166989799
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC1Nc2cc(CN3CCN(c4ncc5c(n4)CCNC5=O)CC3)ccc2S1
InChIInChI=1S/C20H24N6OS/c1-13-23-17-10-14(2-3-18(17)28-13)12-25-6-8-26(9-7-25)20-22-11-15-16(24-20)4-5-21-19(15)27/h2-3,10-11,13,23H,4-9,12H2,1H3,(H,21,27)
InChIKeyHPMRPAXEMUEWBX-UHFFFAOYSA-N
XLogP1.95
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

(7S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 7247857
2-(4-hydroxypiperidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 75537930
ethane;5-hydroxy-2,3-dihydroisoindol-1-one;4-[6-(pyrrolidin-1-ylmethyl)quinazolin-2-yl]morpholine
CID 170708289
5-(4-benzylpiperazin-1-yl)-4,6,12,14,15-pentazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaene
CID 59490729
4-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-2-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135649753
6-bromo-2-[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]quinazoline
CID 166605676
3-ethyl-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 59474843
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-4-methylpyrimidine
CID 154580839
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 53191798
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(6R)-2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
CID 95111924
6-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46346087
6-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46346067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (CID 166989799) is 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is CC1Nc2cc(CN3CCN(c4ncc5c(n4)CCNC5=O)CC3)ccc2S1.
What is the InChIKey of 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is HPMRPAXEMUEWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-13-23-17-10-14(2-3-18(17)28-13)12-25-6-8-26(9-7-25)20-22-11-15-16(24-20)4-5-21-19(15)27/h2-3,10-11,13,23H,4-9,12H2,1H3,(H,21,27).
What are the key properties of 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 396.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)methyl]piperazin-1-yl]-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166989799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).