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

C25H24FN8O2S2+ — CID 122362345

IUPAC1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3[nH]nc4ccc(-c5ccc(F)cc5)n[n+]34)cc2s1
InChIInChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1
InChIKeyODIUNTQOXRXOIV-UHFFFAOYSA-O
MW551.65 g/mol
LogP3.56
Rot. Bonds7

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

1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 122362345) has the molecular formula C25H24FN8O2S2+ and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID122362345
Molecular FormulaC25H24FN8O2S2+
Molecular Weight551.65 g/mol
Exact Mass551.14
IUPAC Name1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3[nH]nc4ccc(-c5ccc(F)cc5)n[n+]34)cc2s1
InChIInChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1
InChIKeyODIUNTQOXRXOIV-UHFFFAOYSA-O
XLogP3.56
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 87480343
[2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] thiocyanate
CID 87522506
1-(2-morpholin-4-ylethyl)-3-[6-[2-(2,3,6-trichlorophenyl)ethoxy]-1,3-benzothiazol-2-yl]urea
CID 87480518
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
4-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332223
N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide
CID 142710864
4-(4-fluorophenyl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108740858
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[4-(oxolan-3-yl)piperazin-1-yl]acetamide
CID 71913543
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 122362345) is 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3[nH]nc4ccc(-c5ccc(F)cc5)n[n+]34)cc2s1.
What is the InChIKey of 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is ODIUNTQOXRXOIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35)/p+1.
What are the key properties of 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 551.65 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-(4-fluorophenyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 122362345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).