N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide

C26H27N7O3S2 — CID 142710832

IUPACN-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide
SMILESCCN(CC)Cc1cccc(Oc2ccc3nnc(Sc4ccc5nc(NC(=O)COC)sc5c4)n3n2)c1
InChIInChI=1S/C26H27N7O3S2/c1-4-32(5-2)15-17-7-6-8-18(13-17)36-24-12-11-22-29-30-26(33(22)31-24)37-19-9-10-20-21(14-19)38-25(27-20)28-23(34)16-35-3/h6-14H,4-5,15-16H2,1-3H3,(H,27,28,34)
InChIKeyWGKZTBDLKMNTJN-UHFFFAOYSA-N
MW549.68 g/mol
LogP5.10
Rot. Bonds11

About N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide

N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide (PubChem CID 142710832) has the molecular formula C26H27N7O3S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide
PubChem CID142710832
Molecular FormulaC26H27N7O3S2
Molecular Weight549.68 g/mol
Exact Mass549.16
IUPAC NameN-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide
SMILESCCN(CC)Cc1cccc(Oc2ccc3nnc(Sc4ccc5nc(NC(=O)COC)sc5c4)n3n2)c1
InChIInChI=1S/C26H27N7O3S2/c1-4-32(5-2)15-17-7-6-8-18(13-17)36-24-12-11-22-29-30-26(33(22)31-24)37-19-9-10-20-21(14-19)38-25(27-20)28-23(34)16-35-3/h6-14H,4-5,15-16H2,1-3H3,(H,27,28,34)
InChIKeyWGKZTBDLKMNTJN-UHFFFAOYSA-N
XLogP5.10
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 142710845
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
[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 87432124
propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 140557294
N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710855
N-[6-[[6-(1H-indol-6-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710837
tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 140629224
2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87404581
N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 87564029
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[3-(diethylamino)pyrrolidin-1-yl]acetamide
CID 53472442
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide
CID 53472239
2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide
CID 91137597

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide (CID 142710832) is N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide is CCN(CC)Cc1cccc(Oc2ccc3nnc(Sc4ccc5nc(NC(=O)COC)sc5c4)n3n2)c1.
What is the InChIKey of N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide?
The InChIKey is WGKZTBDLKMNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S2/c1-4-32(5-2)15-17-7-6-8-18(13-17)36-24-12-11-22-29-30-26(33(22)31-24)37-19-9-10-20-21(14-19)38-25(27-20)28-23(34)16-35-3/h6-14H,4-5,15-16H2,1-3H3,(H,27,28,34).
What are the key properties of N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide?
N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide has a molecular weight of 549.68 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 142710832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).