N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C23H23FN4O2S — CID 55737204

IUPACN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)CS2
InChIInChI=1S/C23H23FN4O2S/c1-23-11-10-21(29)28(23)20(13-31-23)22(30)26-18(15-6-8-16(24)9-7-15)12-27-14-25-17-4-2-3-5-19(17)27/h2-9,14,18,20H,10-13H2,1H3,(H,26,30)
InChIKeyGYHQWEWPLGQMON-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55737204) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55737204
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC NameN-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)CS2
InChIInChI=1S/C23H23FN4O2S/c1-23-11-10-21(29)28(23)20(13-31-23)22(30)26-18(15-6-8-16(24)9-7-15)12-27-14-25-17-4-2-3-5-19(17)27/h2-9,14,18,20H,10-13H2,1H3,(H,26,30)
InChIKeyGYHQWEWPLGQMON-UHFFFAOYSA-N
XLogP3.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55737204) is N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)NC(Cn1cnc3ccccc31)c1ccc(F)cc1)CS2.
What is the InChIKey of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is GYHQWEWPLGQMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-23-11-10-21(29)28(23)20(13-31-23)22(30)26-18(15-6-8-16(24)9-7-15)12-27-14-25-17-4-2-3-5-19(17)27/h2-9,14,18,20H,10-13H2,1H3,(H,26,30).
What are the key properties of N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55737204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).