5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine

C28H36N4O2S — CID 68925793

About 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine

5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine (PubChem CID 68925793) has the molecular formula C28H36N4O2S and a molecular weight of 492.69 g/mol. Its IUPAC name is 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine.

Molecular Properties

• Compound Name: 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
• PubChem CID: 68925793
• Molecular Formula: C28H36N4O2S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.26
• IUPAC Name: 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
• SMILES: CNC.Cc1c(C2=CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
• InChI: InChI=1S/C26H29N3O2S.C2H7N/c1-18-23(20-10-14-30-15-11-20)5-6-24-25(28-31-26(18)24)7-2-19-8-12-29(13-9-19)17-22-4-3-21(16-27)32-22;1-3-2/h3-6,10,19H,2,7-9,11-15,17H2,1H3;3H,1-2H3
• InChIKey: XXBSZEYSBWURCV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?

The IUPAC name of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine (CID 68925793) is 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine.

What is the SMILES notation for 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?

The canonical SMILES for 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine is CNC.Cc1c(C2=CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.

What is the InChIKey of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?

The InChIKey is XXBSZEYSBWURCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S.C2H7N/c1-18-23(20-10-14-30-15-11-20)5-6-24-25(28-31-26(18)24)7-2-19-8-12-29(13-9-19)17-22-4-3-21(16-27)32-22;1-3-2/h3-6,10,19H,2,7-9,11-15,17H2,1H3;3H,1-2H3.

What are the key properties of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine?

5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine has a molecular weight of 492.69 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine is sourced from PubChem (CID 68925793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).