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

C18H18N8OS — CID 121022906

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
SMILESCc1nc2cc(NC(=O)NC3CCN(c4ccc5nncn5n4)C3)ccc2s1
InChIInChI=1S/C18H18N8OS/c1-11-20-14-8-12(2-3-15(14)28-11)21-18(27)22-13-6-7-25(9-13)17-5-4-16-23-19-10-26(16)24-17/h2-5,8,10,13H,6-7,9H2,1H3,(H2,21,22,27)
InChIKeyPLMSOLWFVMWRPU-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.44
Rot. Bonds3

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

1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (PubChem CID 121022906) has the molecular formula C18H18N8OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
PubChem CID121022906
Molecular FormulaC18H18N8OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
SMILESCc1nc2cc(NC(=O)NC3CCN(c4ccc5nncn5n4)C3)ccc2s1
InChIInChI=1S/C18H18N8OS/c1-11-20-14-8-12(2-3-15(14)28-11)21-18(27)22-13-6-7-25(9-13)17-5-4-16-23-19-10-26(16)24-17/h2-5,8,10,13H,6-7,9H2,1H3,(H2,21,22,27)
InChIKeyPLMSOLWFVMWRPU-UHFFFAOYSA-N
XLogP2.44
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (CID 121022906) is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is Cc1nc2cc(NC(=O)NC3CCN(c4ccc5nncn5n4)C3)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
The InChIKey is PLMSOLWFVMWRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8OS/c1-11-20-14-8-12(2-3-15(14)28-11)21-18(27)22-13-6-7-25(9-13)17-5-4-16-23-19-10-26(16)24-17/h2-5,8,10,13H,6-7,9H2,1H3,(H2,21,22,27).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea?
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea has a molecular weight of 394.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 121022906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).