2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

C20H22N6OS2 — CID 154653541

IUPAC2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(-c4cnc(C)o4)cc3s2)nc1
InChIInChI=1S/C20H22N6OS2/c1-12(7-22-19-23-9-15(28-3)10-24-19)8-25-20-26-16-5-4-14(6-18(16)29-20)17-11-21-13(2)27-17/h4-6,9-12H,7-8H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyWWICHTTVZFXPFV-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.93
Rot. Bonds8

About 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (PubChem CID 154653541) has the molecular formula C20H22N6OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound Name2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
PubChem CID154653541
Molecular FormulaC20H22N6OS2
Molecular Weight426.57 g/mol
Exact Mass426.13
IUPAC Name2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(-c4cnc(C)o4)cc3s2)nc1
InChIInChI=1S/C20H22N6OS2/c1-12(7-22-19-23-9-15(28-3)10-24-19)8-25-20-26-16-5-4-14(6-18(16)29-20)17-11-21-13(2)27-17/h4-6,9-12H,7-8H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyWWICHTTVZFXPFV-UHFFFAOYSA-N
XLogP4.93
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (CID 154653541) is 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is CSc1cnc(NCC(C)CNc2nc3ccc(-c4cnc(C)o4)cc3s2)nc1.
What is the InChIKey of 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is WWICHTTVZFXPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS2/c1-12(7-22-19-23-9-15(28-3)10-24-19)8-25-20-26-16-5-4-14(6-18(16)29-20)17-11-21-13(2)27-17/h4-6,9-12H,7-8H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 426.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-(2-methyl-1,3-oxazol-5-yl)-1,3-benzothiazol-2-yl]-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 154653541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).