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

C28H37N5OS — CID 24830419

IUPAC5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C28H37N5OS/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
InChIKeyRWSKUIVSZOVQNQ-UHFFFAOYSA-N
MW491.71 g/mol
LogP5.66
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

5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 24830419) has the molecular formula C28H37N5OS and a molecular weight of 491.71 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.

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
PubChem CID24830419
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC Name5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12
InChIInChI=1S/C28H37N5OS/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
InChIKeyRWSKUIVSZOVQNQ-UHFFFAOYSA-N
XLogP5.66
TPSA59.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.66
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?
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 (CID 24830419) is 5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile.
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?
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 is CN(C)Cc1c(N2CCCCC2)ccc2c(CCC3CCN(Cc4ccc(C#N)s4)CC3)noc12.
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?
The InChIKey is RWSKUIVSZOVQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/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.
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?
5-[[4-[2-[7-[(dimethylamino)methyl]-6-piperidin-1-yl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 491.71 g/mol, XLogP of 5.66, 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 is sourced from PubChem (CID 24830419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).