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

C38H50N4OS — CID 67398265

IUPACN,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine
SMILESCN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C38H50N4OS/c1-40(2)36(35-18-13-25-44-35)32-21-19-30(20-22-32)27-34(42-23-11-6-12-24-42)37-39-33(26-29-14-7-4-8-15-29)38(43-37)41(3)28-31-16-9-5-10-17-31/h4-5,7-10,13-18,25,30,32,34,36H,6,11-12,19-24,26-28H2,1-3H3
InChIKeyIMMDEQSSNLMFLK-UHFFFAOYSA-N
MW610.91 g/mol
LogP8.99
Rot. Bonds12

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

N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine (PubChem CID 67398265) has the molecular formula C38H50N4OS and a molecular weight of 610.91 g/mol. Its IUPAC name is N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine.

Molecular Properties

Compound NameN,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine
PubChem CID67398265
Molecular FormulaC38H50N4OS
Molecular Weight610.91 g/mol
Exact Mass610.37
IUPAC NameN,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine
SMILESCN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C38H50N4OS/c1-40(2)36(35-18-13-25-44-35)32-21-19-30(20-22-32)27-34(42-23-11-6-12-24-42)37-39-33(26-29-14-7-4-8-15-29)38(43-37)41(3)28-31-16-9-5-10-17-31/h4-5,7-10,13-18,25,30,32,34,36H,6,11-12,19-24,26-28H2,1-3H3
InChIKeyIMMDEQSSNLMFLK-UHFFFAOYSA-N
XLogP8.99
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine?
The IUPAC name of N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine (CID 67398265) is N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine.
What is the SMILES notation for N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine?
The canonical SMILES for N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine is CN(Cc1ccccc1)c1oc(C(CC2CCC(C(c3cccs3)N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1.
What is the InChIKey of N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine?
The InChIKey is IMMDEQSSNLMFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4OS/c1-40(2)36(35-18-13-25-44-35)32-21-19-30(20-22-32)27-34(42-23-11-6-12-24-42)37-39-33(26-29-14-7-4-8-15-29)38(43-37)41(3)28-31-16-9-5-10-17-31/h4-5,7-10,13-18,25,30,32,34,36H,6,11-12,19-24,26-28H2,1-3H3.
What are the key properties of N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine?
N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine has a molecular weight of 610.91 g/mol, XLogP of 8.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzyl-2-[2-[4-[dimethylamino(thiophen-2-yl)methyl]cyclohexyl]-1-piperidin-1-ylethyl]-N-methyl-1,3-oxazol-5-amine is sourced from PubChem (CID 67398265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).