2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C24H23F2N5O2S — CID 58279161

IUPAC2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)CC3)nc12
InChIInChI=1S/C24H23F2N5O2S/c25-24(26)8-11-31(12-9-24)13-14-33-19-7-2-1-4-16(19)21-28-18-6-3-5-17(20(18)29-21)22(32)30-23-27-10-15-34-23/h1-7,10,15H,8-9,11-14H2,(H,28,29)(H,27,30,32)
InChIKeyYMLKOKUBUQANTF-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.05
Rot. Bonds7

About 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 58279161) has the molecular formula C24H23F2N5O2S and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID58279161
Molecular FormulaC24H23F2N5O2S
Molecular Weight483.54 g/mol
Exact Mass483.15
IUPAC Name2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)CC3)nc12
InChIInChI=1S/C24H23F2N5O2S/c25-24(26)8-11-31(12-9-24)13-14-33-19-7-2-1-4-16(19)21-28-18-6-3-5-17(20(18)29-21)22(32)30-23-27-10-15-34-23/h1-7,10,15H,8-9,11-14H2,(H,28,29)(H,27,30,32)
InChIKeyYMLKOKUBUQANTF-UHFFFAOYSA-N
XLogP5.05
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 58279161) is 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)CC3)nc12.
What is the InChIKey of 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is YMLKOKUBUQANTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2S/c25-24(26)8-11-31(12-9-24)13-14-33-19-7-2-1-4-16(19)21-28-18-6-3-5-17(20(18)29-21)22(32)30-23-27-10-15-34-23/h1-7,10,15H,8-9,11-14H2,(H,28,29)(H,27,30,32).
What are the key properties of 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).