N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

C19H23N7O2S2 — CID 1018416

IUPACN-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C19H23N7O2S2/c1-29-19-21-14-3-2-13(12-15(14)30-19)20-16-22-17(25-4-8-27-9-5-25)24-18(23-16)26-6-10-28-11-7-26/h2-3,12H,4-11H2,1H3,(H,20,22,23,24)
InChIKeyYRZLMZPVQMJPAK-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.62
Rot. Bonds5

About N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 1018416) has the molecular formula C19H23N7O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID1018416
Molecular FormulaC19H23N7O2S2
Molecular Weight445.57 g/mol
Exact Mass445.14
IUPAC NameN-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIInChI=1S/C19H23N7O2S2/c1-29-19-21-14-3-2-13(12-15(14)30-19)20-16-22-17(25-4-8-27-9-5-25)24-18(23-16)26-6-10-28-11-7-26/h2-3,12H,4-11H2,1H3,(H,20,22,23,24)
InChIKeyYRZLMZPVQMJPAK-UHFFFAOYSA-N
XLogP2.62
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 1018416) is N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1.
What is the InChIKey of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is YRZLMZPVQMJPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S2/c1-29-19-21-14-3-2-13(12-15(14)30-19)20-16-22-17(25-4-8-27-9-5-25)24-18(23-16)26-6-10-28-11-7-26/h2-3,12H,4-11H2,1H3,(H,20,22,23,24).
What are the key properties of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 445.57 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 1018416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).