4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid

C20H21N3O4S — CID 172855612

About 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid

4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid (PubChem CID 172855612) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
• PubChem CID: 172855612
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid
• SMILES: Cc1c(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccnc1C(=O)O
• InChI: InChI=1S/C20H21N3O4S/c1-11-16(8-9-21-18(11)19(25)26)27-12-6-7-14-17(10-12)28-20(23-14)22-13-4-2-3-5-15(13)24/h6-10,13,15,24H,2-5H2,1H3,(H,22,23)(H,25,26)/t13-,15-/m1/s1
• InChIKey: YQWJSGNELJONOJ-UKRRQHHQSA-N
• XLogP: 4.21
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid?

The IUPAC name of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid (CID 172855612) is 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid.

What is the SMILES notation for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid?

The canonical SMILES for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid is Cc1c(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccnc1C(=O)O.

What is the InChIKey of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid?

The InChIKey is YQWJSGNELJONOJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-16(8-9-21-18(11)19(25)26)27-12-6-7-14-17(10-12)28-20(23-14)22-13-4-2-3-5-15(13)24/h6-10,13,15,24H,2-5H2,1H3,(H,22,23)(H,25,26)/t13-,15-/m1/s1.

What are the key properties of 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid?

4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 172855612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).