1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine

C44H55N5OS — CID 67396093

IUPAC1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
SMILESCN(C)C(c1cccs1)C1CCC(CC(c2nc(Cc3ccccc3)c(C(N)Cc3ccccc3)o2)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C44H55N5OS/c1-47(2)42(41-19-12-28-51-41)37-22-20-35(21-23-37)31-40(49-26-24-48(25-27-49)32-36-17-10-5-11-18-36)44-46-39(30-34-15-8-4-9-16-34)43(50-44)38(45)29-33-13-6-3-7-14-33/h3-19,28,35,37-38,40,42H,20-27,29-32,45H2,1-2H3
InChIKeyRUJPCGPROBYCDA-UHFFFAOYSA-N
MW702.03 g/mol
LogP8.93
Rot. Bonds14

About 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine

1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine (PubChem CID 67396093) has the molecular formula C44H55N5OS and a molecular weight of 702.03 g/mol. Its IUPAC name is 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
PubChem CID67396093
Molecular FormulaC44H55N5OS
Molecular Weight702.03 g/mol
Exact Mass701.41
IUPAC Name1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine
SMILESCN(C)C(c1cccs1)C1CCC(CC(c2nc(Cc3ccccc3)c(C(N)Cc3ccccc3)o2)N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C44H55N5OS/c1-47(2)42(41-19-12-28-51-41)37-22-20-35(21-23-37)31-40(49-26-24-48(25-27-49)32-36-17-10-5-11-18-36)44-46-39(30-34-15-8-4-9-16-34)43(50-44)38(45)29-33-13-6-3-7-14-33/h3-19,28,35,37-38,40,42H,20-27,29-32,45H2,1-2H3
InChIKeyRUJPCGPROBYCDA-UHFFFAOYSA-N
XLogP8.93
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.03
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?
The IUPAC name of 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine (CID 67396093) is 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine is CN(C)C(c1cccs1)C1CCC(CC(c2nc(Cc3ccccc3)c(C(N)Cc3ccccc3)o2)N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?
The InChIKey is RUJPCGPROBYCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5OS/c1-47(2)42(41-19-12-28-51-41)37-22-20-35(21-23-37)31-40(49-26-24-48(25-27-49)32-36-17-10-5-11-18-36)44-46-39(30-34-15-8-4-9-16-34)43(50-44)38(45)29-33-13-6-3-7-14-33/h3-19,28,35,37-38,40,42H,20-27,29-32,45H2,1-2H3.
What are the key properties of 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine?
1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine has a molecular weight of 702.03 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-1,3-oxazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 67396093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).