N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline

C30H33FN2O3S — CID 23087164

IUPACN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline
SMILESCOc1ccc(-c2cc3ccc(OC)cc3s2)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C30H33FN2O3S/c1-34-23-9-10-25(30-17-22-7-8-24(35-2)19-29(22)37-30)27(18-23)32-20-21-6-11-28(26(31)16-21)36-15-14-33-12-4-3-5-13-33/h6-11,16-19,32H,3-5,12-15,20H2,1-2H3
InChIKeyURZDYHMODKJCHK-UHFFFAOYSA-N
MW520.67 g/mol
LogP7.20
Rot. Bonds10

About N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline

N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline (PubChem CID 23087164) has the molecular formula C30H33FN2O3S and a molecular weight of 520.67 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline
PubChem CID23087164
Molecular FormulaC30H33FN2O3S
Molecular Weight520.67 g/mol
Exact Mass520.22
IUPAC NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline
SMILESCOc1ccc(-c2cc3ccc(OC)cc3s2)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1
InChIInChI=1S/C30H33FN2O3S/c1-34-23-9-10-25(30-17-22-7-8-24(35-2)19-29(22)37-30)27(18-23)32-20-21-6-11-28(26(31)16-21)36-15-14-33-12-4-3-5-13-33/h6-11,16-19,32H,3-5,12-15,20H2,1-2H3
InChIKeyURZDYHMODKJCHK-UHFFFAOYSA-N
XLogP7.20
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline?
The IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline (CID 23087164) is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline.
What is the SMILES notation for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline?
The canonical SMILES for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline is COc1ccc(-c2cc3ccc(OC)cc3s2)c(NCc2ccc(OCCN3CCCCC3)c(F)c2)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline?
The InChIKey is URZDYHMODKJCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3S/c1-34-23-9-10-25(30-17-22-7-8-24(35-2)19-29(22)37-30)27(18-23)32-20-21-6-11-28(26(31)16-21)36-15-14-33-12-4-3-5-13-33/h6-11,16-19,32H,3-5,12-15,20H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline?
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline has a molecular weight of 520.67 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-5-methoxy-2-(6-methoxy-1-benzothiophen-2-yl)aniline is sourced from PubChem (CID 23087164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).