4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one

C23H23N5O2S2 — CID 135644902

IUPAC4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(c3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H23N5O2S2/c1-30-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-24-16(14-21(29)26-22)15-31-23-25-19-4-2-3-5-20(19)32-23/h2-9,14H,10-13,15H2,1H3,(H,24,26,29)
InChIKeySPEPPHHQDRLFMM-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.01
Rot. Bonds6

About 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135644902) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135644902
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(c3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H23N5O2S2/c1-30-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-24-16(14-21(29)26-22)15-31-23-25-19-4-2-3-5-20(19)32-23/h2-9,14H,10-13,15H2,1H3,(H,24,26,29)
InChIKeySPEPPHHQDRLFMM-UHFFFAOYSA-N
XLogP4.01
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
4-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135520797
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
2-(4-phenylpiperazin-1-yl)-4-propyl-1H-pyrimidin-6-one
CID 135456330
2-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 34965167
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334949
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 135432334
2-[4-(4-chlorophenyl)piperazin-1-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135911475
2-[4-(4-aminophenyl)piperazin-1-yl]-4-(propylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136925297
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135762396
7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933282

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 135644902) is 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one is COc1ccc(N2CCN(c3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)CC2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is SPEPPHHQDRLFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-30-18-8-6-17(7-9-18)27-10-12-28(13-11-27)22-24-16(14-21(29)26-22)15-31-23-25-19-4-2-3-5-20(19)32-23/h2-9,14H,10-13,15H2,1H3,(H,24,26,29).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 465.60 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135644902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).