2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate

C25H22FN7O3S2 — CID 25183021

About 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate

2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 25183021) has the molecular formula C25H22FN7O3S2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 25183021
• Molecular Formula: C25H22FN7O3S2
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.12
• IUPAC Name: 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)OCCN1CCOCC1
• InChI: InChI=1S/C25H22FN7O3S2/c26-17-3-1-16(2-4-17)19-7-8-22-29-30-24(33(22)31-19)37-18-5-6-20-21(15-18)38-23(27-20)28-25(34)36-14-11-32-9-12-35-13-10-32/h1-8,15H,9-14H2,(H,27,28,34)
• InChIKey: DTPZUUXRZNQTOC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate (CID 25183021) is 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate is O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is DTPZUUXRZNQTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3S2/c26-17-3-1-16(2-4-17)19-7-8-22-29-30-24(33(22)31-19)37-18-5-6-20-21(15-18)38-23(27-20)28-25(34)36-14-11-32-9-12-35-13-10-32/h1-8,15H,9-14H2,(H,27,28,34).

What are the key properties of 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate?

2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 551.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 25183021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).