N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine

C28H31N3OS — CID 22391462

IUPACN-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1ccc(CNC(C)c2cccc3ccccc23)cc1-c1csc(N2CCCCC2)n1
InChIInChI=1S/C28H31N3OS/c1-20(23-12-8-10-22-9-4-5-11-24(22)23)29-18-21-13-14-27(32-2)25(17-21)26-19-33-28(30-26)31-15-6-3-7-16-31/h4-5,8-14,17,19-20,29H,3,6-7,15-16,18H2,1-2H3
InChIKeyIQGSJFHDQZDKGB-UHFFFAOYSA-N
MW457.64 g/mol
LogP6.81
Rot. Bonds7

About N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine

N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 22391462) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID22391462
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC NameN-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOc1ccc(CNC(C)c2cccc3ccccc23)cc1-c1csc(N2CCCCC2)n1
InChIInChI=1S/C28H31N3OS/c1-20(23-12-8-10-22-9-4-5-11-24(22)23)29-18-21-13-14-27(32-2)25(17-21)26-19-33-28(30-26)31-15-6-3-7-16-31/h4-5,8-14,17,19-20,29H,3,6-7,15-16,18H2,1-2H3
InChIKeyIQGSJFHDQZDKGB-UHFFFAOYSA-N
XLogP6.81
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine (CID 22391462) is N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine is COc1ccc(CNC(C)c2cccc3ccccc23)cc1-c1csc(N2CCCCC2)n1.
What is the InChIKey of N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is IQGSJFHDQZDKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-20(23-12-8-10-22-9-4-5-11-24(22)23)29-18-21-13-14-27(32-2)25(17-21)26-19-33-28(30-26)31-15-6-3-7-16-31/h4-5,8-14,17,19-20,29H,3,6-7,15-16,18H2,1-2H3.
What are the key properties of N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine?
N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 457.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)phenyl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 22391462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).