6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine

C22H21N5OS — CID 108776640

IUPAC6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)cc1
InChIInChI=1S/C22H21N5OS/c1-2-4-17(5-3-1)18-8-9-21(26-25-18)24-22-23-19-7-6-16(14-20(19)29-22)15-27-10-12-28-13-11-27/h1-9,14H,10-13,15H2,(H,23,24,26)
InChIKeyNJACFISQPYTMNK-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.33
Rot. Bonds5

About 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine

6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 108776640) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
PubChem CID108776640
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine
SMILESc1ccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)cc1
InChIInChI=1S/C22H21N5OS/c1-2-4-17(5-3-1)18-8-9-21(26-25-18)24-22-23-19-7-6-16(14-20(19)29-22)15-27-10-12-28-13-11-27/h1-9,14H,10-13,15H2,(H,23,24,26)
InChIKeyNJACFISQPYTMNK-UHFFFAOYSA-N
XLogP4.33
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(morpholin-4-ylmethyl)-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108776638
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 108740918
ethane;4-[(2-methyl-1,3-benzothiazol-6-yl)methyl]morpholine
CID 145100782
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]-2-(2-nitrophenoxy)acetamide
CID 108740869
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 108763394
2-(2-ethylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740818
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775604
2-chloroethyl N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]carbamate
CID 108740850
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
CID 108740790

Frequently Asked Questions

What is the IUPAC name of 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine (CID 108776640) is 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine is c1ccc(-c2ccc(Nc3nc4ccc(CN5CCOCC5)cc4s3)nn2)cc1.
What is the InChIKey of 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is NJACFISQPYTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-4-17(5-3-1)18-8-9-21(26-25-18)24-22-23-19-7-6-16(14-20(19)29-22)15-27-10-12-28-13-11-27/h1-9,14H,10-13,15H2,(H,23,24,26).
What are the key properties of 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 403.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(morpholin-4-ylmethyl)-N-(6-phenylpyridazin-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108776640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).