5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride

C28H38Cl2N4O3S — CID 68923399

About 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride

5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68923399) has the molecular formula C28H38Cl2N4O3S and a molecular weight of 581.61 g/mol. Its IUPAC name is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
• PubChem CID: 68923399
• Molecular Formula: C28H38Cl2N4O3S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 580.20
• IUPAC Name: 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
• SMILES: CN(C)Cc1c(OCC2CCOC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
• InChI: InChI=1S/C28H36N4O3S.2ClH/c1-31(2)17-25-27(34-19-21-11-14-33-18-21)8-6-24-26(30-35-28(24)25)7-3-20-9-12-32(13-10-20)16-23-5-4-22(15-29)36-23;;/h4-6,8,20-21H,3,7,9-14,16-19H2,1-2H3;2*1H
• InChIKey: WJUHYGXJHKYUJB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 74.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?

The IUPAC name of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (CID 68923399) is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

What is the SMILES notation for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?

The canonical SMILES for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is CN(C)Cc1c(OCC2CCOC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.

What is the InChIKey of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?

The InChIKey is WJUHYGXJHKYUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S.2ClH/c1-31(2)17-25-27(34-19-21-11-14-33-18-21)8-6-24-26(30-35-28(24)25)7-3-20-9-12-32(13-10-20)16-23-5-4-22(15-29)36-23;;/h4-6,8,20-21H,3,7,9-14,16-19H2,1-2H3;2*1H.

What are the key properties of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?

5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 581.61 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 68923399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).