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

C23H22FN5O2S — CID 76739463

IUPAC2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)C3)nc12
InChIInChI=1S/C23H22FN5O2S/c24-15-8-10-29(14-15)11-12-31-19-7-2-1-4-16(19)21-26-18-6-3-5-17(20(18)27-21)22(30)28-23-25-9-13-32-23/h1-7,9,13,15H,8,10-12,14H2,(H,26,27)(H,25,28,30)
InChIKeyHVYNLLZHNDZFNL-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.36
Rot. Bonds7

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

2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 76739463) has the molecular formula C23H22FN5O2S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID76739463
Molecular FormulaC23H22FN5O2S
Molecular Weight451.53 g/mol
Exact Mass451.15
IUPAC Name2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)C3)nc12
InChIInChI=1S/C23H22FN5O2S/c24-15-8-10-29(14-15)11-12-31-19-7-2-1-4-16(19)21-26-18-6-3-5-17(20(18)27-21)22(30)28-23-25-9-13-32-23/h1-7,9,13,15H,8,10-12,14H2,(H,26,27)(H,25,28,30)
InChIKeyHVYNLLZHNDZFNL-UHFFFAOYSA-N
XLogP4.36
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 76739463) is 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCC(F)C3)nc12.
What is the InChIKey of 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is HVYNLLZHNDZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c24-15-8-10-29(14-15)11-12-31-19-7-2-1-4-16(19)21-26-18-6-3-5-17(20(18)27-21)22(30)28-23-25-9-13-32-23/h1-7,9,13,15H,8,10-12,14H2,(H,26,27)(H,25,28,30).
What are the key properties of 2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[2-[2-(3-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.36, 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-fluoropyrrolidin-1-yl)ethoxy]phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 76739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).