[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C28H26N4O3S — CID 22523647

IUPAC[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5cccc(OC)c5)cn34)CC2)cc1
InChIInChI=1S/C28H26N4O3S/c1-34-22-9-7-21(8-10-22)30-12-14-31(15-13-30)27(33)20-6-11-25-26(17-20)36-28-29-24(18-32(25)28)19-4-3-5-23(16-19)35-2/h3-11,16-18H,12-15H2,1-2H3
InChIKeyJVAMZAMKHLIWAD-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.20
Rot. Bonds5

About [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 22523647) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID22523647
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5cccc(OC)c5)cn34)CC2)cc1
InChIInChI=1S/C28H26N4O3S/c1-34-22-9-7-21(8-10-22)30-12-14-31(15-13-30)27(33)20-6-11-25-26(17-20)36-28-29-24(18-32(25)28)19-4-3-5-23(16-19)35-2/h3-11,16-18H,12-15H2,1-2H3
InChIKeyJVAMZAMKHLIWAD-UHFFFAOYSA-N
XLogP5.20
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-morpholin-4-ylmethanone
CID 22523538
[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22523749
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 42270073
(2-phenylimidazo[2,1-b][1,3]benzothiazol-6-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 22523687
N-benzyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523651
6-methoxy-2-(3-nitrophenyl)imidazo[2,1-b][1,3]benzothiazole
CID 19209639
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 42270075
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42270017
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50847863
N-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenyl)-4-methoxybenzamide
CID 1480560

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 22523647) is [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc4c(c3)sc3nc(-c5cccc(OC)c5)cn34)CC2)cc1.
What is the InChIKey of [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is JVAMZAMKHLIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-34-22-9-7-21(8-10-22)30-12-14-31(15-13-30)27(33)20-6-11-25-26(17-20)36-28-29-24(18-32(25)28)19-4-3-5-23(16-19)35-2/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 498.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22523647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).