N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

C21H24N6OS2 — CID 154653445

IUPACN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(-c4c(C)noc4C)cc3s2)nc1
InChIInChI=1S/C21H24N6OS2/c1-12(8-22-20-23-10-16(29-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)30-21)19-13(2)27-28-14(19)3/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyGOQBAIPBTPCEIC-UHFFFAOYSA-N
MW440.60 g/mol
LogP5.24
Rot. Bonds8

About N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine

N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (PubChem CID 154653445) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
PubChem CID154653445
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC NameN-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine
SMILESCSc1cnc(NCC(C)CNc2nc3ccc(-c4c(C)noc4C)cc3s2)nc1
InChIInChI=1S/C21H24N6OS2/c1-12(8-22-20-23-10-16(29-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)30-21)19-13(2)27-28-14(19)3/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)(H,22,23,24)
InChIKeyGOQBAIPBTPCEIC-UHFFFAOYSA-N
XLogP5.24
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine (CID 154653445) is N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is CSc1cnc(NCC(C)CNc2nc3ccc(-c4c(C)noc4C)cc3s2)nc1.
What is the InChIKey of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is GOQBAIPBTPCEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-12(8-22-20-23-10-16(29-4)11-24-20)9-25-21-26-17-6-5-15(7-18(17)30-21)19-13(2)27-28-14(19)3/h5-7,10-12H,8-9H2,1-4H3,(H,25,26)(H,22,23,24).
What are the key properties of N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine?
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 440.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]-2-methyl-N'-(5-methylsulfanylpyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 154653445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).