N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine

C44H55N5OS — CID 67396097

IUPACN,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine
SMILESCN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCN(Cc3ccccc3)CC2)nc1Cc1ccccc1
InChIInChI=1S/C44H55N5OS/c1-46(2)42(41-20-13-29-51-41)38-23-21-35(22-24-38)31-40(49-27-25-48(26-28-49)33-37-18-11-6-12-19-37)43-45-39(30-34-14-7-4-8-15-34)44(50-43)47(3)32-36-16-9-5-10-17-36/h4-20,29,35,38,40,42H,21-28,30-33H2,1-3H3
InChIKeyVFJGIRKNIRYJPA-UHFFFAOYSA-N
MW702.03 g/mol
LogP9.32
Rot. Bonds14

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

N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine (PubChem CID 67396097) has the molecular formula C44H55N5OS and a molecular weight of 702.03 g/mol. Its IUPAC name is N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine
PubChem CID67396097
Molecular FormulaC44H55N5OS
Molecular Weight702.03 g/mol
Exact Mass701.41
IUPAC NameN,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine
SMILESCN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCN(Cc3ccccc3)CC2)nc1Cc1ccccc1
InChIInChI=1S/C44H55N5OS/c1-46(2)42(41-20-13-29-51-41)38-23-21-35(22-24-38)31-40(49-27-25-48(26-28-49)33-37-18-11-6-12-19-37)43-45-39(30-34-14-7-4-8-15-34)44(50-43)47(3)32-36-16-9-5-10-17-36/h4-20,29,35,38,40,42H,21-28,30-33H2,1-3H3
InChIKeyVFJGIRKNIRYJPA-UHFFFAOYSA-N
XLogP9.32
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.03
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine?
The IUPAC name of N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine (CID 67396097) is N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine.
What is the SMILES notation for N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine?
The canonical SMILES for N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine is CN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCN(Cc3ccccc3)CC2)nc1Cc1ccccc1.
What is the InChIKey of N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine?
The InChIKey is VFJGIRKNIRYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5OS/c1-46(2)42(41-20-13-29-51-41)38-23-21-35(22-24-38)31-40(49-27-25-48(26-28-49)33-37-18-11-6-12-19-37)43-45-39(30-34-14-7-4-8-15-34)44(50-43)47(3)32-36-16-9-5-10-17-36/h4-20,29,35,38,40,42H,21-28,30-33H2,1-3H3.
What are the key properties of N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine?
N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine has a molecular weight of 702.03 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzyl-2-[1-(4-benzylpiperazin-1-yl)-2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]ethyl]-N-methyl-1,3-oxazol-5-amine is sourced from PubChem (CID 67396097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).