bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C81H107Cl2N9O6S2 — CID 158413947

About bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 158413947) has the molecular formula C81H107Cl2N9O6S2 and a molecular weight of 1437.84 g/mol. Its IUPAC name is bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

• Compound Name: bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• PubChem CID: 158413947
• Molecular Formula: C81H107Cl2N9O6S2
• Molecular Weight: 1437.84 g/mol
• Exact Mass: 1435.72
• IUPAC Name: bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
• SMILES: CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc5ccccc45)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc5ccccc45)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl
• InChI: InChI=1S/2C30H37N3O2S.C21H31N3O2.2ClH/c2*1-32(2)18-26-28(34-19-22-7-8-22)12-10-25-27(31-35-30(25)26)11-9-21-13-15-33(16-14-21)17-23-20-36-29-6-4-3-5-24(23)29;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*3-6,10,12,20-22H,7-9,11,13-19H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H
• InChIKey: MVTNOKOISNWXPV-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.84
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The IUPAC name of bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 158413947) is bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

What is the SMILES notation for bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The canonical SMILES for bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc5ccccc45)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4csc5ccccc45)CC3)noc12.CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCNCC3)noc12.Cl.Cl.

What is the InChIKey of bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

The InChIKey is MVTNOKOISNWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H37N3O2S.C21H31N3O2.2ClH/c2*1-32(2)18-26-28(34-19-22-7-8-22)12-10-25-27(31-35-30(25)26)11-9-21-13-15-33(16-14-21)17-23-20-36-29-6-4-3-5-24(23)29;1-24(2)13-18-20(25-14-16-3-4-16)8-6-17-19(23-26-21(17)18)7-5-15-9-11-22-12-10-15;;/h2*3-6,10,12,20-22H,7-9,11,13-19H2,1-2H3;6,8,15-16,22H,3-5,7,9-14H2,1-2H3;2*1H.

What are the key properties of bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?

bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 1437.84 g/mol, XLogP of 17.93, 28 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-[2-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 158413947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).