6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine

C22H20N6O3S — CID 108776638

IUPAC6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)c1
InChIInChI=1S/C22H20N6O3S/c29-28(30)17-3-1-2-16(13-17)18-6-7-21(26-25-18)24-22-23-19-5-4-15(12-20(19)32-22)14-27-8-10-31-11-9-27/h1-7,12-13H,8-11,14H2,(H,23,24,26)
InChIKeyRGLCUJRVXRHLHI-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.24
Rot. Bonds6

About 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine

6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 108776638) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
PubChem CID108776638
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)c1
InChIInChI=1S/C22H20N6O3S/c29-28(30)17-3-1-2-16(13-17)18-6-7-21(26-25-18)24-22-23-19-5-4-15(12-20(19)32-22)14-27-8-10-31-11-9-27/h1-7,12-13H,8-11,14H2,(H,23,24,26)
InChIKeyRGLCUJRVXRHLHI-UHFFFAOYSA-N
XLogP4.24
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
CID 108776640
N-[4-(morpholin-4-ylmethyl)phenyl]-6-(3-nitrophenyl)pyridazin-3-amine
CID 108773204
6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108775964
N-[6-chloro-4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-nitro-1,3-benzothiazol-2-amine
CID 87379376
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-(2-nitrophenoxy)acetamide
CID 108740869
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
[2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 108771500
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56574077
2-methoxy-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740900
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 108763394

Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine (CID 108776638) is 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine is O=[N+]([O-])c1cccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)c1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
The InChIKey is RGLCUJRVXRHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c29-28(30)17-3-1-2-16(13-17)18-6-7-21(26-25-18)24-22-23-19-5-4-15(12-20(19)32-22)14-27-8-10-31-11-9-27/h1-7,12-13H,8-11,14H2,(H,23,24,26).
What are the key properties of 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine?
6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 448.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108776638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).