2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

C26H27N5O3S — CID 10217629

IUPAC2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccnc(N(C)Cc4ccccc4)c3)nc12
InChIInChI=1S/C26H27N5O3S/c1-30(17-18-6-4-3-5-7-18)22-16-19(10-11-27-22)25(32)29-26-28-23-21(33-2)9-8-20(24(23)35-26)31-12-14-34-15-13-31/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,32)
InChIKeyMGHPVBURIJGKJK-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.43
Rot. Bonds7

About 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (PubChem CID 10217629) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
PubChem CID10217629
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccnc(N(C)Cc4ccccc4)c3)nc12
InChIInChI=1S/C26H27N5O3S/c1-30(17-18-6-4-3-5-7-18)22-16-19(10-11-27-22)25(32)29-26-28-23-21(33-2)9-8-20(24(23)35-26)31-12-14-34-15-13-31/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,32)
InChIKeyMGHPVBURIJGKJK-UHFFFAOYSA-N
XLogP4.43
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[methyl(propyl)amino]pyridine-4-carboxamide
CID 10160527
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[(4-methoxypiperidin-1-yl)methyl]pyridine-4-carboxamide
CID 10289101
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide
CID 10311603
2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10217318
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
4-chloro-3-[[ethyl(2-methoxyethyl)amino]methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 10142689
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
2-[benzyl(methyl)amino]-N-(2,5-dimethoxyphenyl)pyridine-4-carboxamide
CID 109170343
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
2-(methoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 11553490
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (CID 10217629) is 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccnc(N(C)Cc4ccccc4)c3)nc12.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
The InChIKey is MGHPVBURIJGKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-30(17-18-6-4-3-5-7-18)22-16-19(10-11-27-22)25(32)29-26-28-23-21(33-2)9-8-20(24(23)35-26)31-12-14-34-15-13-31/h3-11,16H,12-15,17H2,1-2H3,(H,28,29,32).
What are the key properties of 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?
2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 10217629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).