N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine

C30H32FN7O2S2 — CID 18531314

About N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine

N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine (PubChem CID 18531314) has the molecular formula C30H32FN7O2S2 and a molecular weight of 605.77 g/mol. Its IUPAC name is N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine
• PubChem CID: 18531314
• Molecular Formula: C30H32FN7O2S2
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine
• SMILES: C=C(F)c1ccccc1/C(=C\C)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
• InChI: InChI=1S/C30H32FN7O2S2/c1-3-21(24-7-5-4-6-23(24)20(2)31)19-41-30-33-25-9-8-22(18-26(25)42-30)32-27-34-28(37-10-14-39-15-11-37)36-29(35-27)38-12-16-40-17-13-38/h3-9,18H,2,10-17,19H2,1H3,(H,32,34,35,36)/b21-3-
• InChIKey: TWWMBXAYBHKBSS-OSSHXBFKSA-N
• XLogP: 6.03
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine?

The IUPAC name of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine (CID 18531314) is N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine?

The canonical SMILES for N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine is C=C(F)c1ccccc1/C(=C\C)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-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine?

The InChIKey is TWWMBXAYBHKBSS-OSSHXBFKSA-N. The full InChI is InChI=1S/C30H32FN7O2S2/c1-3-21(24-7-5-4-6-23(24)20(2)31)19-41-30-33-25-9-8-22(18-26(25)42-30)32-27-34-28(37-10-14-39-15-11-37)36-29(35-27)38-12-16-40-17-13-38/h3-9,18H,2,10-17,19H2,1H3,(H,32,34,35,36)/b21-3-.

What are the key properties of N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine?

N-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-2-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 605.77 g/mol, XLogP of 6.03, 9 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-[(E)-2-[2-(1-fluoroethenyl)phenyl]but-2-enyl]sulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 18531314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).