[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane

C21H28N6O2S2 — CID 142414121

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
SMILESCOCCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C21H28N6O2S2/c1-16(17-4-5-20-19(12-17)24-15-30-20)26-7-9-27(10-8-26)21-22-13-18(14-23-21)31(3,28)25-6-11-29-2/h4-5,12-16H,6-11H2,1-3H3
InChIKeyBHKHJSWECLEMJE-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.07
Rot. Bonds7

About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane (PubChem CID 142414121) has the molecular formula C21H28N6O2S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
PubChem CID142414121
Molecular FormulaC21H28N6O2S2
Molecular Weight460.63 g/mol
Exact Mass460.17
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
SMILESCOCCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C21H28N6O2S2/c1-16(17-4-5-20-19(12-17)24-15-30-20)26-7-9-27(10-8-26)21-22-13-18(14-23-21)31(3,28)25-6-11-29-2/h4-5,12-16H,6-11H2,1-3H3
InChIKeyBHKHJSWECLEMJE-UHFFFAOYSA-N
XLogP3.07
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane (CID 142414121) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane is COCCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The InChIKey is BHKHJSWECLEMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S2/c1-16(17-4-5-20-19(12-17)24-15-30-20)26-7-9-27(10-8-26)21-22-13-18(14-23-21)31(3,28)25-6-11-29-2/h4-5,12-16H,6-11H2,1-3H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane has a molecular weight of 460.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 142414121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).