2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide

C22H27N5O2S — CID 117092331

IUPAC2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3ccc(C(=O)NCCN4CCOCC4)cc3s2)c1
InChIInChI=1S/C22H27N5O2S/c1-26(2)18-5-3-4-17(15-18)24-22-25-19-7-6-16(14-20(19)30-22)21(28)23-8-9-27-10-12-29-13-11-27/h3-7,14-15H,8-13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyYFYCLZAGFIKWRJ-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.17
Rot. Bonds7

About 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide

2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 117092331) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID117092331
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
SMILESCN(C)c1cccc(Nc2nc3ccc(C(=O)NCCN4CCOCC4)cc3s2)c1
InChIInChI=1S/C22H27N5O2S/c1-26(2)18-5-3-4-17(15-18)24-22-25-19-7-6-16(14-20(19)30-22)21(28)23-8-9-27-10-12-29-13-11-27/h3-7,14-15H,8-13H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyYFYCLZAGFIKWRJ-UHFFFAOYSA-N
XLogP3.17
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 117084432
N-(2-morpholin-4-ylethyl)-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117088236
2-amino-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 60636910
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117092751
N-(2-morpholin-4-ylethyl)-2-thiophen-2-yl-1,3-benzothiazole-6-carboxamide
CID 117086819
2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 117084994
3-N-(3-acetylphenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109053343
3-(2-methylpropanoylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 4051447
3-(ethylsulfonylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 100786193
3-(dimethylamino)-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide
CID 110743626
2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide
CID 20889662
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazole-5-carboxamide
CID 110765508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide (CID 117092331) is 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide is CN(C)c1cccc(Nc2nc3ccc(C(=O)NCCN4CCOCC4)cc3s2)c1.
What is the InChIKey of 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YFYCLZAGFIKWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-26(2)18-5-3-4-17(15-18)24-22-25-19-7-6-16(14-20(19)30-22)21(28)23-8-9-27-10-12-29-13-11-27/h3-7,14-15H,8-13H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide?
2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)anilino]-N-(2-morpholin-4-ylethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117092331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).