N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H23N7OS2 — CID 46862131

IUPACN-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1)C1CC1
InChIInChI=1S/C22H23N7OS2/c30-20(13-6-7-13)25-21-24-16-9-8-15(12-17(16)32-21)31-22-27-26-19-11-10-18(28-29(19)22)23-14-4-2-1-3-5-14/h8-14H,1-7H2,(H,23,28)(H,24,25,30)
InChIKeyIROIMHKBAROXIV-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.98
Rot. Bonds6

About N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 46862131) has the molecular formula C22H23N7OS2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID46862131
Molecular FormulaC22H23N7OS2
Molecular Weight465.61 g/mol
Exact Mass465.14
IUPAC NameN-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1)C1CC1
InChIInChI=1S/C22H23N7OS2/c30-20(13-6-7-13)25-21-24-16-9-8-15(12-17(16)32-21)31-22-27-26-19-11-10-18(28-29(19)22)23-14-4-2-1-3-5-14/h8-14H,1-7H2,(H,23,28)(H,24,25,30)
InChIKeyIROIMHKBAROXIV-UHFFFAOYSA-N
XLogP4.98
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
6-[[6-(cyclopropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
CID 87564016
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
6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
CID 46864492
N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 87564029
[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 87432124
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
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-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(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-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 53472189

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 46862131) is N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(Sc3nnc4ccc(NC5CCCCC5)nn34)cc2s1)C1CC1.
What is the InChIKey of N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is IROIMHKBAROXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS2/c30-20(13-6-7-13)25-21-24-16-9-8-15(12-17(16)32-21)31-22-27-26-19-11-10-18(28-29(19)22)23-14-4-2-1-3-5-14/h8-14H,1-7H2,(H,23,28)(H,24,25,30).
What are the key properties of N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 465.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46862131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).