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

C20H26N6OS2 — CID 142414009

IUPACethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-4-29(21,27)17-12-22-20(23-13-17)26-9-7-25(8-10-26)14(2)16-5-6-19-18(11-16)24-15(3)28-19/h5-6,11-14,21H,4,7-10H2,1-3H3
InChIKeyCZAKKGDNKZGWDY-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.70
Rot. Bonds5

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

ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (PubChem CID 142414009) has the molecular formula C20H26N6OS2 and a molecular weight of 430.60 g/mol. Its IUPAC name is ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
PubChem CID142414009
Molecular FormulaC20H26N6OS2
Molecular Weight430.60 g/mol
Exact Mass430.16
IUPAC Nameethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1
InChIInChI=1S/C20H26N6OS2/c1-4-29(21,27)17-12-22-20(23-13-17)26-9-7-25(8-10-26)14(2)16-5-6-19-18(11-16)24-15(3)28-19/h5-6,11-14,21H,4,7-10H2,1-3H3
InChIKeyCZAKKGDNKZGWDY-UHFFFAOYSA-N
XLogP3.70
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The IUPAC name of ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane (CID 142414009) is ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane.
What is the SMILES notation for ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The canonical SMILES for ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4sc(C)nc4c3)CC2)nc1.
What is the InChIKey of ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
The InChIKey is CZAKKGDNKZGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS2/c1-4-29(21,27)17-12-22-20(23-13-17)26-9-7-25(8-10-26)14(2)16-5-6-19-18(11-16)24-15(3)28-19/h5-6,11-14,21H,4,7-10H2,1-3H3.
What are the key properties of ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane?
ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane has a molecular weight of 430.60 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-imino-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane is sourced from PubChem (CID 142414009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).