4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C17H20N6O2S2 — CID 3678088

IUPAC4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc2nc(SCc3nc(N)nc(N4CCOCC4)n3)sc2c1
InChIInChI=1S/C17H20N6O2S2/c1-2-25-11-3-4-12-13(9-11)27-17(19-12)26-10-14-20-15(18)22-16(21-14)23-5-7-24-8-6-23/h3-4,9H,2,5-8,10H2,1H3,(H2,18,20,21,22)
InChIKeyKYLLVURDBFJKBD-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.59
Rot. Bonds6

About 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 3678088) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID3678088
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC Name4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc2nc(SCc3nc(N)nc(N4CCOCC4)n3)sc2c1
InChIInChI=1S/C17H20N6O2S2/c1-2-25-11-3-4-12-13(9-11)27-17(19-12)26-10-14-20-15(18)22-16(21-14)23-5-7-24-8-6-23/h3-4,9H,2,5-8,10H2,1H3,(H2,18,20,21,22)
InChIKeyKYLLVURDBFJKBD-UHFFFAOYSA-N
XLogP2.59
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 3678088) is 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is CCOc1ccc2nc(SCc3nc(N)nc(N4CCOCC4)n3)sc2c1.
What is the InChIKey of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is KYLLVURDBFJKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-2-25-11-3-4-12-13(9-11)27-17(19-12)26-10-14-20-15(18)22-16(21-14)23-5-7-24-8-6-23/h3-4,9H,2,5-8,10H2,1H3,(H2,18,20,21,22).
What are the key properties of 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?
4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 404.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3678088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).