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

C23H21F2N5O2S — CID 58279017

IUPAC2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)C3)nc12
InChIInChI=1S/C23H21F2N5O2S/c24-23(25)8-10-30(14-23)11-12-32-18-7-2-1-4-15(18)20-27-17-6-3-5-16(19(17)28-20)21(31)29-22-26-9-13-33-22/h1-7,9,13H,8,10-12,14H2,(H,27,28)(H,26,29,31)
InChIKeyJWBCTWUZPONUAC-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.66
Rot. Bonds7

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

2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 58279017) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID58279017
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)C3)nc12
InChIInChI=1S/C23H21F2N5O2S/c24-23(25)8-10-30(14-23)11-12-32-18-7-2-1-4-15(18)20-27-17-6-3-5-16(19(17)28-20)21(31)29-22-26-9-13-33-22/h1-7,9,13H,8,10-12,14H2,(H,27,28)(H,26,29,31)
InChIKeyJWBCTWUZPONUAC-UHFFFAOYSA-N
XLogP4.66
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 58279017) is 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)(F)C3)nc12.
What is the InChIKey of 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is JWBCTWUZPONUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c24-23(25)8-10-30(14-23)11-12-32-18-7-2-1-4-15(18)20-27-17-6-3-5-16(19(17)28-20)21(31)29-22-26-9-13-33-22/h1-7,9,13H,8,10-12,14H2,(H,27,28)(H,26,29,31).
What are the key properties of 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58279017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).