4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile

C24H26N4OS — CID 71814674

IUPAC4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(Nc3ccc(CCN4CCCC[C@@H]4CO)cc3)n2)cc1
InChIInChI=1S/C24H26N4OS/c25-15-19-4-8-20(9-5-19)23-17-30-24(27-23)26-21-10-6-18(7-11-21)12-14-28-13-2-1-3-22(28)16-29/h4-11,17,22,29H,1-3,12-14,16H2,(H,26,27)/t22-/m1/s1
InChIKeyRHUYFGHXPYHQCV-JOCHJYFZSA-N
MW418.57 g/mol
LogP4.81
Rot. Bonds7

About 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71814674) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71814674
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(Nc3ccc(CCN4CCCC[C@@H]4CO)cc3)n2)cc1
InChIInChI=1S/C24H26N4OS/c25-15-19-4-8-20(9-5-19)23-17-30-24(27-23)26-21-10-6-18(7-11-21)12-14-28-13-2-1-3-22(28)16-29/h4-11,17,22,29H,1-3,12-14,16H2,(H,26,27)/t22-/m1/s1
InChIKeyRHUYFGHXPYHQCV-JOCHJYFZSA-N
XLogP4.81
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile (CID 71814674) is 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(Nc3ccc(CCN4CCCC[C@@H]4CO)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RHUYFGHXPYHQCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4OS/c25-15-19-4-8-20(9-5-19)23-17-30-24(27-23)26-21-10-6-18(7-11-21)12-14-28-13-2-1-3-22(28)16-29/h4-11,17,22,29H,1-3,12-14,16H2,(H,26,27)/t22-/m1/s1.
What are the key properties of 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 418.57 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethyl]anilino]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71814674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).