2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C23H21ClFN5O3S — CID 58278922

IUPAC2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3cc(F)cc(Cl)c3OCCN3CCOCC3)nc12
InChIInChI=1S/C23H21ClFN5O3S/c24-17-13-14(25)12-16(20(17)33-10-7-30-5-8-32-9-6-30)21-27-18-3-1-2-15(19(18)28-21)22(31)29-23-26-4-11-34-23/h1-4,11-13H,5-10H2,(H,27,28)(H,26,29,31)
InChIKeyDXOMDSJGQNTHCT-UHFFFAOYSA-N
MW501.97 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 58278922) has the molecular formula C23H21ClFN5O3S and a molecular weight of 501.97 g/mol. Its IUPAC name is 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID58278922
Molecular FormulaC23H21ClFN5O3S
Molecular Weight501.97 g/mol
Exact Mass501.10
IUPAC Name2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3cc(F)cc(Cl)c3OCCN3CCOCC3)nc12
InChIInChI=1S/C23H21ClFN5O3S/c24-17-13-14(25)12-16(20(17)33-10-7-30-5-8-32-9-6-30)21-27-18-3-1-2-15(19(18)28-21)22(31)29-23-26-4-11-34-23/h1-4,11-13H,5-10H2,(H,27,28)(H,26,29,31)
InChIKeyDXOMDSJGQNTHCT-UHFFFAOYSA-N
XLogP4.44
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 58278922) is 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3cc(F)cc(Cl)c3OCCN3CCOCC3)nc12.
What is the InChIKey of 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is DXOMDSJGQNTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S/c24-17-13-14(25)12-16(20(17)33-10-7-30-5-8-32-9-6-30)21-27-18-3-1-2-15(19(18)28-21)22(31)29-23-26-4-11-34-23/h1-4,11-13H,5-10H2,(H,27,28)(H,26,29,31).
What are the key properties of 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 501.97 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58278922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).