4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide

C36H37N7O5S3 — CID 159123291

IUPAC4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1
InChIInChI=1S/C21H24N4O2S.C15H13N3O3S2/c1-22-20(26)18-11-16(9-10-23-18)27-15-7-8-17-19(12-15)28-21(25-17)24-13-14-5-3-2-4-6-14;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20/h7-12,14H,2-6,13H2,1H3,(H,22,26)(H,24,25);3-8H,1-2H3,(H,16,19)
InChIKeyKFYUGLJZLWNOJV-UHFFFAOYSA-N
MW743.94 g/mol
LogP7.42
Rot. Bonds10

About 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide

4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide (PubChem CID 159123291) has the molecular formula C36H37N7O5S3 and a molecular weight of 743.94 g/mol. Its IUPAC name is 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide
PubChem CID159123291
Molecular FormulaC36H37N7O5S3
Molecular Weight743.94 g/mol
Exact Mass743.20
IUPAC Name4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1
InChIInChI=1S/C21H24N4O2S.C15H13N3O3S2/c1-22-20(26)18-11-16(9-10-23-18)27-15-7-8-17-19(12-15)28-21(25-17)24-13-14-5-3-2-4-6-14;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20/h7-12,14H,2-6,13H2,1H3,(H,22,26)(H,24,25);3-8H,1-2H3,(H,16,19)
InChIKeyKFYUGLJZLWNOJV-UHFFFAOYSA-N
XLogP7.42
TPSA157.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide (CID 159123291) is 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NCC4CCCCC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.
What is the InChIKey of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide?
The InChIKey is KFYUGLJZLWNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C15H13N3O3S2/c1-22-20(26)18-11-16(9-10-23-18)27-15-7-8-17-19(12-15)28-21(25-17)24-13-14-5-3-2-4-6-14;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20/h7-12,14H,2-6,13H2,1H3,(H,22,26)(H,24,25);3-8H,1-2H3,(H,16,19).
What are the key properties of 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide?
4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide has a molecular weight of 743.94 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexylmethylamino)-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 159123291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).