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

C28H39Cl2N5OS — CID 68923116

IUPAC5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C28H37N5OS.2ClH/c1-31(2)20-25-27(33-14-4-3-5-15-33)11-9-24-26(30-34-28(24)25)10-6-21-12-16-32(17-13-21)19-23-8-7-22(18-29)35-23;;/h7-9,11,21H,3-6,10,12-17,19-20H2,1-2H3;2*1H
InChIKeyPEAGNLYINWKCPT-UHFFFAOYSA-N
MW564.63 g/mol
LogP6.50
Rot. Bonds8

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

5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68923116) has the molecular formula C28H39Cl2N5OS and a molecular weight of 564.63 g/mol. Its IUPAC name is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
PubChem CID68923116
Molecular FormulaC28H39Cl2N5OS
Molecular Weight564.63 g/mol
Exact Mass563.23
IUPAC Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C28H37N5OS.2ClH/c1-31(2)20-25-27(33-14-4-3-5-15-33)11-9-24-26(30-34-28(24)25)10-6-21-12-16-32(17-13-21)19-23-8-7-22(18-29)35-23;;/h7-9,11,21H,3-6,10,12-17,19-20H2,1-2H3;2*1H
InChIKeyPEAGNLYINWKCPT-UHFFFAOYSA-N
XLogP6.50
TPSA59.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-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-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (CID 68923116) is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-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-piperidin-1-yl-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-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.
What is the InChIKey of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The InChIKey is PEAGNLYINWKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS.2ClH/c1-31(2)20-25-27(33-14-4-3-5-15-33)11-9-24-26(30-34-28(24)25)10-6-21-12-16-32(17-13-21)19-23-8-7-22(18-29)35-23;;/h7-9,11,21H,3-6,10,12-17,19-20H2,1-2H3;2*1H.
What are the key properties of 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 564.63 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 68923116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).