N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine

C26H34N4O2S2 — CID 44527170

IUPACN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine
SMILESCN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1
InChIInChI=1S/C26H34N4O2S2/c1-29(2)12-8-21-9-13-30(14-10-21)15-17-34(31,32)25-5-3-4-24(18-25)28-26-7-6-22(19-27-26)23-11-16-33-20-23/h3-7,11,16,18-21H,8-10,12-15,17H2,1-2H3,(H,27,28)
InChIKeyJXNWCDZNDYPHEN-UHFFFAOYSA-N
MW498.72 g/mol
LogP4.99
Rot. Bonds10

About N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine

N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine (PubChem CID 44527170) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine
PubChem CID44527170
Molecular FormulaC26H34N4O2S2
Molecular Weight498.72 g/mol
Exact Mass498.21
IUPAC NameN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine
SMILESCN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1
InChIInChI=1S/C26H34N4O2S2/c1-29(2)12-8-21-9-13-30(14-10-21)15-17-34(31,32)25-5-3-4-24(18-25)28-26-7-6-22(19-27-26)23-11-16-33-20-23/h3-7,11,16,18-21H,8-10,12-15,17H2,1-2H3,(H,27,28)
InChIKeyJXNWCDZNDYPHEN-UHFFFAOYSA-N
XLogP4.99
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine?
The IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine (CID 44527170) is N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine.
What is the SMILES notation for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine?
The canonical SMILES for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine is CN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4ccsc4)cn3)c2)CC1.
What is the InChIKey of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine?
The InChIKey is JXNWCDZNDYPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-29(2)12-8-21-9-13-30(14-10-21)15-17-34(31,32)25-5-3-4-24(18-25)28-26-7-6-22(19-27-26)23-11-16-33-20-23/h3-7,11,16,18-21H,8-10,12-15,17H2,1-2H3,(H,27,28).
What are the key properties of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine?
N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine has a molecular weight of 498.72 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 44527170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).