tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate

C20H23BrN4O2S — CID 90045422

IUPACtert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2c(Nc3ccc(Br)s3)nc3ccccc32)C1
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)24-10-13(11-24)12-25-15-7-5-4-6-14(15)22-18(25)23-17-9-8-16(21)28-17/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyJPXYXMGOSADLNO-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 90045422) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID90045422
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Nametert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2c(Nc3ccc(Br)s3)nc3ccccc32)C1
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)24-10-13(11-24)12-25-15-7-5-4-6-14(15)22-18(25)23-17-9-8-16(21)28-17/h4-9,13H,10-12H2,1-3H3,(H,22,23)
InChIKeyJPXYXMGOSADLNO-UHFFFAOYSA-N
XLogP5.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

2-[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]ethanol
CID 115144095
tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682819
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl (3S)-3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 86619793
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222
tert-butyl (3S)-3-[[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97172295
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
tert-butyl (3R)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176607
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3S)-3-[[[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176606
tert-butyl (3R)-3-[[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate (CID 90045422) is tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2c(Nc3ccc(Br)s3)nc3ccccc32)C1.
What is the InChIKey of tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is JPXYXMGOSADLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)24-10-13(11-24)12-25-15-7-5-4-6-14(15)22-18(25)23-17-9-8-16(21)28-17/h4-9,13H,10-12H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(5-bromothiophen-2-yl)amino]benzimidazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 90045422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).