[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C30H32N4O4S2 — CID 43981605

IUPAC[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCN(c6ccccc6)CC5)sc4c3)cc2)CC1
InChIInChI=1S/C30H32N4O4S2/c1-22-13-15-34(16-14-22)40(36,37)26-10-7-23(8-11-26)29(35)38-25-9-12-27-28(21-25)39-30(31-27)33-19-17-32(18-20-33)24-5-3-2-4-6-24/h2-12,21-22H,13-20H2,1H3
InChIKeyHZTVFPSRQWVGFD-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.26
Rot. Bonds6

About [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 43981605) has the molecular formula C30H32N4O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID43981605
Molecular FormulaC30H32N4O4S2
Molecular Weight576.74 g/mol
Exact Mass576.19
IUPAC Name[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCN(c6ccccc6)CC5)sc4c3)cc2)CC1
InChIInChI=1S/C30H32N4O4S2/c1-22-13-15-34(16-14-22)40(36,37)26-10-7-23(8-11-26)29(35)38-25-9-12-27-28(21-25)39-30(31-27)33-19-17-32(18-20-33)24-5-3-2-4-6-24/h2-12,21-22H,13-20H2,1H3
InChIKeyHZTVFPSRQWVGFD-UHFFFAOYSA-N
XLogP5.26
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16874096
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 43981608
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-benzylbenzoate
CID 16874090
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981778
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
(2-morpholin-4-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16830073
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-chlorobenzoate
CID 8610919
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178

Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 43981605) is [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCN(c6ccccc6)CC5)sc4c3)cc2)CC1.
What is the InChIKey of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is HZTVFPSRQWVGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S2/c1-22-13-15-34(16-14-22)40(36,37)26-10-7-23(8-11-26)29(35)38-25-9-12-27-28(21-25)39-30(31-27)33-19-17-32(18-20-33)24-5-3-2-4-6-24/h2-12,21-22H,13-20H2,1H3.
What are the key properties of [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 576.74 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 43981605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).