1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine

C36H52N4OS — CID 23633307

IUPAC1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4cccs4)N(C)C)CC3)N3CCCCC3)nc2Cc2ccccc2)C1
InChIInChI=1S/C36H52N4OS/c1-27-12-10-22-40(26-27)36-31(24-28-13-6-4-7-14-28)37-35(41-36)32(39-20-8-5-9-21-39)25-29-16-18-30(19-17-29)34(38(2)3)33-15-11-23-42-33/h4,6-7,11,13-15,23,27,29-30,32,34H,5,8-10,12,16-22,24-26H2,1-3H3
InChIKeyJPXGLDAYYKZLON-UHFFFAOYSA-N
MW588.91 g/mol
LogP8.59
Rot. Bonds10

About 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine

1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine (PubChem CID 23633307) has the molecular formula C36H52N4OS and a molecular weight of 588.91 g/mol. Its IUPAC name is 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
PubChem CID23633307
Molecular FormulaC36H52N4OS
Molecular Weight588.91 g/mol
Exact Mass588.39
IUPAC Name1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
SMILESCC1CCCN(c2oc(C(CC3CCC(C(c4cccs4)N(C)C)CC3)N3CCCCC3)nc2Cc2ccccc2)C1
InChIInChI=1S/C36H52N4OS/c1-27-12-10-22-40(26-27)36-31(24-28-13-6-4-7-14-28)37-35(41-36)32(39-20-8-5-9-21-39)25-29-16-18-30(19-17-29)34(38(2)3)33-15-11-23-42-33/h4,6-7,11,13-15,23,27,29-30,32,34H,5,8-10,12,16-22,24-26H2,1-3H3
InChIKeyJPXGLDAYYKZLON-UHFFFAOYSA-N
XLogP8.59
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.91
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?
The IUPAC name of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine (CID 23633307) is 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?
The canonical SMILES for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine is CC1CCCN(c2oc(C(CC3CCC(C(c4cccs4)N(C)C)CC3)N3CCCCC3)nc2Cc2ccccc2)C1.
What is the InChIKey of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?
The InChIKey is JPXGLDAYYKZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4OS/c1-27-12-10-22-40(26-27)36-31(24-28-13-6-4-7-14-28)37-35(41-36)32(39-20-8-5-9-21-39)25-29-16-18-30(19-17-29)34(38(2)3)33-15-11-23-42-33/h4,6-7,11,13-15,23,27,29-30,32,34H,5,8-10,12,16-22,24-26H2,1-3H3.
What are the key properties of 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?
1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine has a molecular weight of 588.91 g/mol, XLogP of 8.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-benzyl-5-(3-methylpiperidin-1-yl)-1,3-oxazol-2-yl]-2-piperidin-1-ylethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 23633307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).