4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole

C35H42N2OS — CID 46101047

IUPAC4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole
SMILESCCOc1cccc(-c2cccc(-c3nc(CN4CCCC(CCc5ccc(C(C)(C)C)cc5)C4)cs3)c2)c1
InChIInChI=1S/C35H42N2OS/c1-5-38-33-13-7-11-29(22-33)28-10-6-12-30(21-28)34-36-32(25-39-34)24-37-20-8-9-27(23-37)15-14-26-16-18-31(19-17-26)35(2,3)4/h6-7,10-13,16-19,21-22,25,27H,5,8-9,14-15,20,23-24H2,1-4H3
InChIKeyOTAQGNADWZKEKY-UHFFFAOYSA-N
MW538.80 g/mol
LogP9.02
Rot. Bonds9

About 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole

4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole (PubChem CID 46101047) has the molecular formula C35H42N2OS and a molecular weight of 538.80 g/mol. Its IUPAC name is 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole
PubChem CID46101047
Molecular FormulaC35H42N2OS
Molecular Weight538.80 g/mol
Exact Mass538.30
IUPAC Name4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole
SMILESCCOc1cccc(-c2cccc(-c3nc(CN4CCCC(CCc5ccc(C(C)(C)C)cc5)C4)cs3)c2)c1
InChIInChI=1S/C35H42N2OS/c1-5-38-33-13-7-11-29(22-33)28-10-6-12-30(21-28)34-36-32(25-39-34)24-37-20-8-9-27(23-37)15-14-26-16-18-31(19-17-26)35(2,3)4/h6-7,10-13,16-19,21-22,25,27H,5,8-9,14-15,20,23-24H2,1-4H3
InChIKeyOTAQGNADWZKEKY-UHFFFAOYSA-N
XLogP9.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole (CID 46101047) is 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole is CCOc1cccc(-c2cccc(-c3nc(CN4CCCC(CCc5ccc(C(C)(C)C)cc5)C4)cs3)c2)c1.
What is the InChIKey of 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole?
The InChIKey is OTAQGNADWZKEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2OS/c1-5-38-33-13-7-11-29(22-33)28-10-6-12-30(21-28)34-36-32(25-39-34)24-37-20-8-9-27(23-37)15-14-26-16-18-31(19-17-26)35(2,3)4/h6-7,10-13,16-19,21-22,25,27H,5,8-9,14-15,20,23-24H2,1-4H3.
What are the key properties of 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole?
4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole has a molecular weight of 538.80 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methyl]-2-[3-(3-ethoxyphenyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 46101047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).