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

C19H24N6OS2 — CID 142413992

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H24N6OS2/c1-3-28(20,26)16-11-21-19(22-12-16)25-8-6-24(7-9-25)14(2)15-4-5-18-17(10-15)23-13-27-18/h4-5,10-14,20H,3,6-9H2,1-2H3
InChIKeyQKZBZJGELQEWJZ-UHFFFAOYSA-N
MW416.58 g/mol
LogP3.40
Rot. Bonds5

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

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 142413992) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID142413992
Molecular FormulaC19H24N6OS2
Molecular Weight416.58 g/mol
Exact Mass416.15
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H24N6OS2/c1-3-28(20,26)16-11-21-19(22-12-16)25-8-6-24(7-9-25)14(2)15-4-5-18-17(10-15)23-13-27-18/h4-5,10-14,20H,3,6-9H2,1-2H3
InChIKeyQKZBZJGELQEWJZ-UHFFFAOYSA-N
XLogP3.40
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-methylidene-oxo-λ6-sulfane
CID 161239383
imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
CID 142414045
[3-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 146412779
N-[2-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]acetamide
CID 118911409
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
2-methyl-5-[1-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 167102077
5-[1-[4-(5-ethylsulfanylpyrimidin-2-yl)piperazin-1-yl]ethyl]-2-methyl-1,3-benzothiazole
CID 146414864
7-[1-(1,3-benzothiazol-5-yl)ethyl]-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-5-ol
CID 146412796
5-[1-[(5S)-5-fluoro-3-methylsulfonyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-1,3-benzothiazole
CID 146412764
7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-2-one
CID 146412484

Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane (CID 142413992) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)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]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is QKZBZJGELQEWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-3-28(20,26)16-11-21-19(22-12-16)25-8-6-24(7-9-25)14(2)15-4-5-18-17(10-15)23-13-27-18/h4-5,10-14,20H,3,6-9H2,1-2H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 416.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 142413992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).