bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride

C56H65Cl3N10O2S2 — CID 157267587

IUPACbis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride
SMILESCN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.CN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.Cl
InChIInChI=1S/2C28H31N5OS.3ClH/c2*1-32(2)19-25-23(26-5-3-4-14-30-26)9-10-24-27(31-34-28(24)25)11-6-20-12-15-33(16-13-20)18-22-8-7-21(17-29)35-22;;;/h2*3-5,7-10,14,20H,6,11-13,15-16,18-19H2,1-2H3;3*1H
InChIKeyLDPBURHTTWLHTN-UHFFFAOYSA-N
MW1080.70 g/mol
LogP12.72
Rot. Bonds16

About bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride

bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride (PubChem CID 157267587) has the molecular formula C56H65Cl3N10O2S2 and a molecular weight of 1080.70 g/mol. Its IUPAC name is bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride.

Molecular Properties

Compound Namebis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride
PubChem CID157267587
Molecular FormulaC56H65Cl3N10O2S2
Molecular Weight1080.70 g/mol
Exact Mass1078.38
IUPAC Namebis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride
SMILESCN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.CN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.Cl
InChIInChI=1S/2C28H31N5OS.3ClH/c2*1-32(2)19-25-23(26-5-3-4-14-30-26)9-10-24-27(31-34-28(24)25)11-6-20-12-15-33(16-13-20)18-22-8-7-21(17-29)35-22;;;/h2*3-5,7-10,14,20H,6,11-13,15-16,18-19H2,1-2H3;3*1H
InChIKeyLDPBURHTTWLHTN-UHFFFAOYSA-N
XLogP12.72
TPSA138.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.70
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride?
The IUPAC name of bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride (CID 157267587) is bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride.
What is the SMILES notation for bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride?
The canonical SMILES for bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride is CN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.CN(C)Cc1c(-c2ccccn2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.Cl.
What is the InChIKey of bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride?
The InChIKey is LDPBURHTTWLHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N5OS.3ClH/c2*1-32(2)19-25-23(26-5-3-4-14-30-26)9-10-24-27(31-34-28(24)25)11-6-20-12-15-33(16-13-20)18-22-8-7-21(17-29)35-22;;;/h2*3-5,7-10,14,20H,6,11-13,15-16,18-19H2,1-2H3;3*1H.
What are the key properties of bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride?
bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride has a molecular weight of 1080.70 g/mol, XLogP of 12.72, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[4-[2-[7-[(dimethylamino)methyl]-6-pyridin-2-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile);trihydrochloride is sourced from PubChem (CID 157267587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).