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

C39H51N5OS — CID 23634310

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

1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine (PubChem CID 23634310) has the molecular formula C39H51N5OS and a molecular weight of 637.94 g/mol. Its IUPAC name is 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
• PubChem CID: 23634310
• Molecular Formula: C39H51N5OS
• Molecular Weight: 637.94 g/mol
• Exact Mass: 637.38
• IUPAC Name: 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine
• SMILES: CN(C)C(c1cccs1)C1CCC(C(c2nc(Cc3ccccc3)c(N3CCN(c4ccccc4)CC3)o2)N2CCCCC2)CC1
• InChI: InChI=1S/C39H51N5OS/c1-41(2)36(35-17-12-28-46-35)31-18-20-32(21-19-31)37(43-22-10-5-11-23-43)38-40-34(29-30-13-6-3-7-14-30)39(45-38)44-26-24-42(25-27-44)33-15-8-4-9-16-33/h3-4,6-9,12-17,28,31-32,36-37H,5,10-11,18-27,29H2,1-2H3
• InChIKey: JTFLURLWIYQJLM-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 38.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.94
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?

The IUPAC name of 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine (CID 23634310) is 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine.

What is the SMILES notation for 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?

The canonical SMILES for 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine is CN(C)C(c1cccs1)C1CCC(C(c2nc(Cc3ccccc3)c(N3CCN(c4ccccc4)CC3)o2)N2CCCCC2)CC1.

What is the InChIKey of 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?

The InChIKey is JTFLURLWIYQJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5OS/c1-41(2)36(35-17-12-28-46-35)31-18-20-32(21-19-31)37(43-22-10-5-11-23-43)38-40-34(29-30-13-6-3-7-14-30)39(45-38)44-26-24-42(25-27-44)33-15-8-4-9-16-33/h3-4,6-9,12-17,28,31-32,36-37H,5,10-11,18-27,29H2,1-2H3.

What are the key properties of 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine?

1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine has a molecular weight of 637.94 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-benzyl-5-(4-phenylpiperazin-1-yl)-1,3-oxazol-2-yl]-piperidin-1-ylmethyl]cyclohexyl]-N,N-dimethyl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 23634310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).