tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate

C22H26N4O4S — CID 70886539

IUPACtert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCOc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)C2)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)30-21(28)26-11-13(12-26)10-23-20(27)14-7-8-15(29-4)18-17(14)24-19(25-18)16-6-5-9-31-16/h5-9,13H,10-12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyCFCAGRGLLZEJGP-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.90
Rot. Bonds5

About tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 70886539) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate
PubChem CID70886539
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nametert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCOc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)C2)c2nc(-c3cccs3)[nH]c12
InChIInChI=1S/C22H26N4O4S/c1-22(2,3)30-21(28)26-11-13(12-26)10-23-20(27)14-7-8-15(29-4)18-17(14)24-19(25-18)16-6-5-9-31-16/h5-9,13H,10-12H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyCFCAGRGLLZEJGP-UHFFFAOYSA-N
XLogP3.90
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate (CID 70886539) is tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate is COc1ccc(C(=O)NCC2CN(C(=O)OC(C)(C)C)C2)c2nc(-c3cccs3)[nH]c12.
What is the InChIKey of tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is CFCAGRGLLZEJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-22(2,3)30-21(28)26-11-13(12-26)10-23-20(27)14-7-8-15(29-4)18-17(14)24-19(25-18)16-6-5-9-31-16/h5-9,13H,10-12H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(7-methoxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 70886539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).