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

C18H18N6O3S2 — CID 140629224

IUPACtert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCOc1ccc2nnc(Sc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)n2n1
InChIInChI=1S/C18H18N6O3S2/c1-18(2,3)27-17(25)20-15-19-11-6-5-10(9-12(11)29-15)28-16-22-21-13-7-8-14(26-4)23-24(13)16/h5-9H,1-4H3,(H,19,20,25)
InChIKeyUSHRMNXTMBNTLA-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.24
Rot. Bonds4

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

tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 140629224) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
PubChem CID140629224
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC Nametert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate
SMILESCOc1ccc2nnc(Sc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)n2n1
InChIInChI=1S/C18H18N6O3S2/c1-18(2,3)27-17(25)20-15-19-11-6-5-10(9-12(11)29-15)28-16-22-21-13-7-8-14(26-4)23-24(13)16/h5-9H,1-4H3,(H,19,20,25)
InChIKeyUSHRMNXTMBNTLA-UHFFFAOYSA-N
XLogP4.24
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.24
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
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-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 87564029
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
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-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-(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-(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
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
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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) is tert-butyl 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 tert-butyl 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 tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate is COc1ccc2nnc(Sc3ccc4nc(NC(=O)OC(C)(C)C)sc4c3)n2n1.
What is the InChIKey of tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is USHRMNXTMBNTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-18(2,3)27-17(25)20-15-19-11-6-5-10(9-12(11)29-15)28-16-22-21-13-7-8-14(26-4)23-24(13)16/h5-9H,1-4H3,(H,19,20,25).
What are the key properties of tert-butyl N-[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamate?
tert-butyl 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 430.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 140629224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).