3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one

C14H12ClN5OS — CID 167449304

IUPAC3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one
SMILESCn1cc(C2CC2)cc(Nc2nc3nnc(Cl)cc3s2)c1=O
InChIInChI=1S/C14H12ClN5OS/c1-20-6-8(7-2-3-7)4-9(13(20)21)16-14-17-12-10(22-14)5-11(15)18-19-12/h4-7H,2-3H2,1H3,(H,16,17,19)
InChIKeyHYNCMXSMMLDFDJ-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.06
Rot. Bonds3

About 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one

3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one (PubChem CID 167449304) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one
PubChem CID167449304
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one
SMILESCn1cc(C2CC2)cc(Nc2nc3nnc(Cl)cc3s2)c1=O
InChIInChI=1S/C14H12ClN5OS/c1-20-6-8(7-2-3-7)4-9(13(20)21)16-14-17-12-10(22-14)5-11(15)18-19-12/h4-7H,2-3H2,1H3,(H,16,17,19)
InChIKeyHYNCMXSMMLDFDJ-UHFFFAOYSA-N
XLogP3.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one?
The IUPAC name of 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one (CID 167449304) is 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one.
What is the SMILES notation for 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one?
The canonical SMILES for 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one is Cn1cc(C2CC2)cc(Nc2nc3nnc(Cl)cc3s2)c1=O.
What is the InChIKey of 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one?
The InChIKey is HYNCMXSMMLDFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-20-6-8(7-2-3-7)4-9(13(20)21)16-14-17-12-10(22-14)5-11(15)18-19-12/h4-7H,2-3H2,1H3,(H,16,17,19).
What are the key properties of 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one?
3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one has a molecular weight of 333.80 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-[1,3]thiazolo[4,5-c]pyridazin-6-yl)amino]-5-cyclopropyl-1-methylpyridin-2-one is sourced from PubChem (CID 167449304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).