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

C21H28N6OS2 — CID 142414111

IUPACimino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C21H28N6OS2/c1-4-11-30(22,28)18-13-23-21(24-14-18)27-9-7-26(8-10-27)15(2)17-5-6-20-19(12-17)25-16(3)29-20/h5-6,12-15,22H,4,7-11H2,1-3H3
InChIKeyILLSGHBPVOWQLN-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.09
Rot. Bonds6

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

imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane (PubChem CID 142414111) has the molecular formula C21H28N6OS2 and a molecular weight of 444.63 g/mol. Its IUPAC name is imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane.

Molecular Properties

Compound Nameimino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane
PubChem CID142414111
Molecular FormulaC21H28N6OS2
Molecular Weight444.63 g/mol
Exact Mass444.18
IUPAC Nameimino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane
SMILES[H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C21H28N6OS2/c1-4-11-30(22,28)18-13-23-21(24-14-18)27-9-7-26(8-10-27)15(2)17-5-6-20-19(12-17)25-16(3)29-20/h5-6,12-15,22H,4,7-11H2,1-3H3
InChIKeyILLSGHBPVOWQLN-UHFFFAOYSA-N
XLogP4.09
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane?
The IUPAC name of imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane (CID 142414111) is imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane.
What is the SMILES notation for imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane?
The canonical SMILES for imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane is [H]N=S(=O)(CCC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane?
The InChIKey is ILLSGHBPVOWQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS2/c1-4-11-30(22,28)18-13-23-21(24-14-18)27-9-7-26(8-10-27)15(2)17-5-6-20-19(12-17)25-16(3)29-20/h5-6,12-15,22H,4,7-11H2,1-3H3.
What are the key properties of imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane?
imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane has a molecular weight of 444.63 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-propyl-λ6-sulfane is sourced from PubChem (CID 142414111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).