2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C22H20FN7OS — CID 57021646

IUPAC2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCc5scnc5C)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7OS/c1-11-18(32-10-26-11)4-5-31-17-8-13(23)7-16-21(17)30-20(29-16)9-19-27-14-3-2-12(22(24)25)6-15(14)28-19/h2-3,6-8,10H,4-5,9H2,1H3,(H3,24,25)(H,27,28)(H,29,30)
InChIKeyNCJWDVVIRABMMJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.84
Rot. Bonds7

About 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 57021646) has the molecular formula C22H20FN7OS and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID57021646
Molecular FormulaC22H20FN7OS
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC Name2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCc5scnc5C)cc(F)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C22H20FN7OS/c1-11-18(32-10-26-11)4-5-31-17-8-13(23)7-16-21(17)30-20(29-16)9-19-27-14-3-2-12(22(24)25)6-15(14)28-19/h2-3,6-8,10H,4-5,9H2,1H3,(H3,24,25)(H,27,28)(H,29,30)
InChIKeyNCJWDVVIRABMMJ-UHFFFAOYSA-N
XLogP3.84
TPSA129.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 57021646) is 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(OCCc5scnc5C)cc(F)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is NCJWDVVIRABMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7OS/c1-11-18(32-10-26-11)4-5-31-17-8-13(23)7-16-21(17)30-20(29-16)9-19-27-14-3-2-12(22(24)25)6-15(14)28-19/h2-3,6-8,10H,4-5,9H2,1H3,(H3,24,25)(H,27,28)(H,29,30).
What are the key properties of 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 449.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 57021646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).