N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane

C66H96N12O9S3 — CID 160878735

About N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane

N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane (PubChem CID 160878735) has the molecular formula C66H96N12O9S3 and a molecular weight of 1297.77 g/mol. Its IUPAC name is N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane.

Molecular Properties

• Compound Name: N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane
• PubChem CID: 160878735
• Molecular Formula: C66H96N12O9S3
• Molecular Weight: 1297.77 g/mol
• Exact Mass: 1296.66
• IUPAC Name: N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane
• SMILES: COc1cc(NC[C@@H]2CCCN(C(C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.COc1cc(NC[C@@H]2CCCN([C@@H](C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.COc1cc(NC[C@@H]2CCCN([C@H](C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.S.S.S
• InChI: InChI=1S/3C22H30N4O3.3H2S/c3*1-15-11-18(12-21(24-15)27-3)23-13-17-5-4-8-26(14-17)16(2)19-6-7-20-22(25-19)29-10-9-28-20;;;/h3*6-7,11-12,16-17H,4-5,8-10,13-14H2,1-3H3,(H,23,24);3*1H2/t16?,17-;16-,17+;16-,17-;;;/m010.../s1
• InChIKey: SMTDOODUHRWOPI-OWXWRYRPSA-N
• XLogP: 10.69
• TPSA: 206.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.77
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane?

The IUPAC name of N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane (CID 160878735) is N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane.

What is the SMILES notation for N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane?

The canonical SMILES for N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane is COc1cc(NC[C@@H]2CCCN(C(C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.COc1cc(NC[C@@H]2CCCN([C@@H](C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.COc1cc(NC[C@@H]2CCCN([C@H](C)c3ccc4c(n3)OCCO4)C2)cc(C)n1.S.S.S.

What is the InChIKey of N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane?

The InChIKey is SMTDOODUHRWOPI-OWXWRYRPSA-N. The full InChI is InChI=1S/3C22H30N4O3.3H2S/c3*1-15-11-18(12-21(24-15)27-3)23-13-17-5-4-8-26(14-17)16(2)19-6-7-20-22(25-19)29-10-9-28-20;;;/h3*6-7,11-12,16-17H,4-5,8-10,13-14H2,1-3H3,(H,23,24);3*1H2/t16?,17-;16-,17+;16-,17-;;;/m010.../s1.

What are the key properties of N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane?

N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane has a molecular weight of 1297.77 g/mol, XLogP of 10.69, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-1-[(1R)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[(1S)-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;N-[[(3S)-1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperidin-3-yl]methyl]-2-methoxy-6-methylpyridin-4-amine;sulfane is sourced from PubChem (CID 160878735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).