6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C24H27ClN6O3S — CID 44527659

About 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 44527659) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 44527659
• Molecular Formula: C24H27ClN6O3S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.16
• IUPAC Name: 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1ccc2ncc(Cl)c(NCC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
• InChI: InChI=1S/C24H27ClN6O3S/c1-34-20-5-3-17-22(31-20)21(16(25)11-27-17)28-13-24(33)8-6-14(7-9-24)26-10-15-2-4-18-23(29-15)30-19(32)12-35-18/h2-5,11,14,26,33H,6-10,12-13H2,1H3,(H,27,28)(H,29,30,32)
• InChIKey: GDTIEJZUKQWFBX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 44527659) is 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2ncc(Cl)c(NCC3(O)CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1.

What is the InChIKey of 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is GDTIEJZUKQWFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-34-20-5-3-17-22(31-20)21(16(25)11-27-17)28-13-24(33)8-6-14(7-9-24)26-10-15-2-4-18-23(29-15)30-19(32)12-35-18/h2-5,11,14,26,33H,6-10,12-13H2,1H3,(H,27,28)(H,29,30,32).

What are the key properties of 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 515.04 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[4-[[(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)amino]methyl]-4-hydroxycyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 44527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).