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

C20H26N6OS2 — CID 142414079

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-3-10-29(21,27)17-12-22-20(23-13-17)26-8-6-25(7-9-26)15(2)16-4-5-19-18(11-16)24-14-28-19/h4-5,11-15,21H,3,6-10H2,1-2H3
InChIKeySNXRPGNGMNVYKN-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.79
Rot. Bonds6

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

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane (PubChem CID 142414079) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
PubChem CID142414079
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-3-10-29(21,27)17-12-22-20(23-13-17)26-8-6-25(7-9-26)15(2)16-4-5-19-18(11-16)24-14-28-19/h4-5,11-15,21H,3,6-10H2,1-2H3
InChIKeySNXRPGNGMNVYKN-UHFFFAOYSA-N
XLogP3.79
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-imino-oxo-propyl-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane (CID 142414079) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane is [H]N=S(=O)(CCC)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]-imino-oxo-propyl-λ6-sulfane?
The InChIKey is SNXRPGNGMNVYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-3-10-29(21,27)17-12-22-20(23-13-17)26-8-6-25(7-9-26)15(2)16-4-5-19-18(11-16)24-14-28-19/h4-5,11-15,21H,3,6-10H2,1-2H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-oxo-propyl-λ6-sulfane has a molecular weight of 430.60 g/mol, XLogP of 3.79, 6 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]-imino-oxo-propyl-λ6-sulfane is sourced from PubChem (CID 142414079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).