4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

C20H24N4O3S — CID 145047720

About 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 145047720) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 145047720
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(OC2=Cc3sc(N[C@@H]4CCCCC4O)nc3CC2)ccn1
• InChI: InChI=1S/C20H24N4O3S/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/h8-11,14,17,25H,2-7H2,1H3,(H,21,26)(H,23,24)/t14-,17?/m1/s1
• InChIKey: FVQDVABWSMEWPN-XPCCGILXSA-N
• XLogP: 2.98
• TPSA: 96.37 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	400.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 145047720) is 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(OC2=Cc3sc(N[C@@H]4CCCCC4O)nc3CC2)ccn1.

What is the InChIKey of 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The InChIKey is FVQDVABWSMEWPN-XPCCGILXSA-N. The full InChI is InChI=1S/C20H24N4O3S/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/h8-11,14,17,25H,2-7H2,1H3,(H,21,26)(H,23,24)/t14-,17?/m1/s1.

What are the key properties of 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide?

4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(1R)-2-hydroxycyclohexyl]amino]-4,5-dihydro-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 145047720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).