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

C28H36Cl2N4O2S — CID 68922386

IUPAC5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(C2=CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C28H34N4O2S.2ClH/c1-31(2)19-26-24(21-11-15-33-16-12-21)6-7-25-27(30-34-28(25)26)8-3-20-9-13-32(14-10-20)18-23-5-4-22(17-29)35-23;;/h4-7,11,20H,3,8-10,12-16,18-19H2,1-2H3;2*1H
InChIKeyNTDGGKVDWLFZRB-UHFFFAOYSA-N
MW563.60 g/mol
LogP6.31
Rot. Bonds8

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

5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (PubChem CID 68922386) has the molecular formula C28H36Cl2N4O2S and a molecular weight of 563.60 g/mol. Its IUPAC name is 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
PubChem CID68922386
Molecular FormulaC28H36Cl2N4O2S
Molecular Weight563.60 g/mol
Exact Mass562.19
IUPAC Name5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
SMILESCN(C)Cc1c(C2=CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl
InChIInChI=1S/C28H34N4O2S.2ClH/c1-31(2)19-26-24(21-11-15-33-16-12-21)6-7-25-27(30-34-28(25)26)8-3-20-9-13-32(14-10-20)18-23-5-4-22(17-29)35-23;;/h4-7,11,20H,3,8-10,12-16,18-19H2,1-2H3;2*1H
InChIKeyNTDGGKVDWLFZRB-UHFFFAOYSA-N
XLogP6.31
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The IUPAC name of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride (CID 68922386) is 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The canonical SMILES for 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is CN(C)Cc1c(C2=CCOCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.Cl.Cl.
What is the InChIKey of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
The InChIKey is NTDGGKVDWLFZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S.2ClH/c1-31(2)19-26-24(21-11-15-33-16-12-21)6-7-25-27(30-34-28(25)26)8-3-20-9-13-32(14-10-20)18-23-5-4-22(17-29)35-23;;/h4-7,11,20H,3,8-10,12-16,18-19H2,1-2H3;2*1H.
What are the key properties of 5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride?
5-[[4-[2-[6-(3,6-dihydro-2H-pyran-4-yl)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride has a molecular weight of 563.60 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 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-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 68922386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).