4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol

C41H48N8O7S3 — CID 157442857

About 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol

4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol (PubChem CID 157442857) has the molecular formula C41H48N8O7S3 and a molecular weight of 861.08 g/mol. Its IUPAC name is 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol
• PubChem CID: 157442857
• Molecular Formula: C41H48N8O7S3
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.28
• IUPAC Name: 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol
• SMILES: CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H22N4O3S.C15H13N3O3S2.C6H13NO/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25;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;7-5-3-1-2-4-6(5)8/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24);3-8H,1-2H3,(H,16,19);5-6,8H,1-4,7H2/t14-,17-;;5-,6-/m0.0/s1
• InChIKey: BRWJOALZTLFITR-ZXRYHLGHSA-N
• XLogP: 6.39
• TPSA: 223.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol?

The IUPAC name of 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol (CID 157442857) is 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol is CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@@H]4O)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.N[C@H]1CCCC[C@@H]1O.

What is the InChIKey of 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol?

The InChIKey is BRWJOALZTLFITR-ZXRYHLGHSA-N. The full InChI is InChI=1S/C20H22N4O3S.C15H13N3O3S2.C6H13NO/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25;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;7-5-3-1-2-4-6(5)8/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24);3-8H,1-2H3,(H,16,19);5-6,8H,1-4,7H2/t14-,17-;;5-,6-/m0.0/s1.

What are the key properties of 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol?

4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol has a molecular weight of 861.08 g/mol, XLogP of 6.39, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;trans-(1S,2S)-2-aminocyclohexan-1-ol is sourced from PubChem (CID 157442857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).