1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C18H22N8OS — CID 126921178

IUPAC1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1nnc2ccc(N3CC(N(C)C(=O)Nc4nc5c(s4)CCCC5)C3)nn12
InChIInChI=1S/C18H22N8OS/c1-11-21-22-15-7-8-16(23-26(11)15)25-9-12(10-25)24(2)18(27)20-17-19-13-5-3-4-6-14(13)28-17/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,20,27)
InChIKeyPIBZEKOBMJBETG-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.12
Rot. Bonds3

About 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 126921178) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID126921178
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1nnc2ccc(N3CC(N(C)C(=O)Nc4nc5c(s4)CCCC5)C3)nn12
InChIInChI=1S/C18H22N8OS/c1-11-21-22-15-7-8-16(23-26(11)15)25-9-12(10-25)24(2)18(27)20-17-19-13-5-3-4-6-14(13)28-17/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,20,27)
InChIKeyPIBZEKOBMJBETG-UHFFFAOYSA-N
XLogP2.12
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 126921178) is 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is Cc1nnc2ccc(N3CC(N(C)C(=O)Nc4nc5c(s4)CCCC5)C3)nn12.
What is the InChIKey of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is PIBZEKOBMJBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c1-11-21-22-15-7-8-16(23-26(11)15)25-9-12(10-25)24(2)18(27)20-17-19-13-5-3-4-6-14(13)28-17/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,20,27).
What are the key properties of 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 398.50 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 126921178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).