propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate

C17H16N6O3S2 — CID 140557294

IUPACpropyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCCOC(=O)Nc1nc2ccc(Sc3nnc4ccc(OC)nn34)cc2s1
InChIInChI=1S/C17H16N6O3S2/c1-3-8-26-17(24)19-15-18-11-5-4-10(9-12(11)28-15)27-16-21-20-13-6-7-14(25-2)22-23(13)16/h4-7,9H,3,8H2,1-2H3,(H,18,19,24)
InChIKeyBHDBJMMXJLBLAC-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.85
Rot. Bonds6

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

propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 140557294) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namepropyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID140557294
Molecular FormulaC17H16N6O3S2
Molecular Weight416.49 g/mol
Exact Mass416.07
IUPAC Namepropyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCCCOC(=O)Nc1nc2ccc(Sc3nnc4ccc(OC)nn34)cc2s1
InChIInChI=1S/C17H16N6O3S2/c1-3-8-26-17(24)19-15-18-11-5-4-10(9-12(11)28-15)27-16-21-20-13-6-7-14(25-2)22-23(13)16/h4-7,9H,3,8H2,1-2H3,(H,18,19,24)
InChIKeyBHDBJMMXJLBLAC-UHFFFAOYSA-N
XLogP3.85
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 87432124
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
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
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-(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-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710855
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
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
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
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
N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87432241
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

Frequently Asked Questions

What is the IUPAC name of propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate (CID 140557294) is propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate is CCCOC(=O)Nc1nc2ccc(Sc3nnc4ccc(OC)nn34)cc2s1.
What is the InChIKey of propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is BHDBJMMXJLBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-3-8-26-17(24)19-15-18-11-5-4-10(9-12(11)28-15)27-16-21-20-13-6-7-14(25-2)22-23(13)16/h4-7,9H,3,8H2,1-2H3,(H,18,19,24).
What are the key properties of propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 416.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 140557294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).