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

C33H48N4OS — CID 67398148

IUPAC4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine
SMILESCCN(CC)c1oc(C(C2CCC(Cc3sccc3N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C33H48N4OS/c1-5-36(6-2)33-28(23-25-13-9-7-10-14-25)34-32(38-33)31(37-20-11-8-12-21-37)27-17-15-26(16-18-27)24-30-29(35(3)4)19-22-39-30/h7,9-10,13-14,19,22,26-27,31H,5-6,8,11-12,15-18,20-21,23-24H2,1-4H3
InChIKeyLXJQECSSBHONAH-UHFFFAOYSA-N
MW548.84 g/mol
LogP7.82
Rot. Bonds11

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

4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine (PubChem CID 67398148) has the molecular formula C33H48N4OS and a molecular weight of 548.84 g/mol. Its IUPAC name is 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine
PubChem CID67398148
Molecular FormulaC33H48N4OS
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Name4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine
SMILESCCN(CC)c1oc(C(C2CCC(Cc3sccc3N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1
InChIInChI=1S/C33H48N4OS/c1-5-36(6-2)33-28(23-25-13-9-7-10-14-25)34-32(38-33)31(37-20-11-8-12-21-37)27-17-15-26(16-18-27)24-30-29(35(3)4)19-22-39-30/h7,9-10,13-14,19,22,26-27,31H,5-6,8,11-12,15-18,20-21,23-24H2,1-4H3
InChIKeyLXJQECSSBHONAH-UHFFFAOYSA-N
XLogP7.82
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine?
The IUPAC name of 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine (CID 67398148) is 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine.
What is the SMILES notation for 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine?
The canonical SMILES for 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine is CCN(CC)c1oc(C(C2CCC(Cc3sccc3N(C)C)CC2)N2CCCCC2)nc1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine?
The InChIKey is LXJQECSSBHONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4OS/c1-5-36(6-2)33-28(23-25-13-9-7-10-14-25)34-32(38-33)31(37-20-11-8-12-21-37)27-17-15-26(16-18-27)24-30-29(35(3)4)19-22-39-30/h7,9-10,13-14,19,22,26-27,31H,5-6,8,11-12,15-18,20-21,23-24H2,1-4H3.
What are the key properties of 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine?
4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine has a molecular weight of 548.84 g/mol, XLogP of 7.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-[[3-(dimethylamino)thiophen-2-yl]methyl]cyclohexyl]-piperidin-1-ylmethyl]-N,N-diethyl-1,3-oxazol-5-amine is sourced from PubChem (CID 67398148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).