3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide

C26H24BrClN8O3 — CID 19026329

IUPAC3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(Cl)c(C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C26H24BrClN8O3/c1-3-7-19-30-23(28)21(25(38)29-4-2)36(19)13-14-10-11-18-17(12-14)20(27)22(39-18)15-8-5-6-9-16(15)24(37)31-26-32-34-35-33-26/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,29,38)(H2,31,32,33,34,35,37)
InChIKeyRNYOONWEMNTZHW-UHFFFAOYSA-N
MW611.89 g/mol
LogP5.23
Rot. Bonds9

About 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide (PubChem CID 19026329) has the molecular formula C26H24BrClN8O3 and a molecular weight of 611.89 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
PubChem CID19026329
Molecular FormulaC26H24BrClN8O3
Molecular Weight611.89 g/mol
Exact Mass610.08
IUPAC Name3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(Cl)c(C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C26H24BrClN8O3/c1-3-7-19-30-23(28)21(25(38)29-4-2)36(19)13-14-10-11-18-17(12-14)20(27)22(39-18)15-8-5-6-9-16(15)24(37)31-26-32-34-35-33-26/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,29,38)(H2,31,32,33,34,35,37)
InChIKeyRNYOONWEMNTZHW-UHFFFAOYSA-N
XLogP5.23
TPSA143.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.89
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
5-[2-[3-bromo-5-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2H-tetrazole
CID 18950820
5-amino-3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N-ethyl-2-propylimidazole-4-carboxamide
CID 67892987
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)-N-ethylimidazole-4-carboxamide
CID 18983332
ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
1-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 67907600
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022818
3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
CID 70052169
benzyl 2-[3-bromo-5-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoate
CID 19026324

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide (CID 19026329) is 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide is CCCc1nc(Cl)c(C(=O)NCC)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
The InChIKey is RNYOONWEMNTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN8O3/c1-3-7-19-30-23(28)21(25(38)29-4-2)36(19)13-14-10-11-18-17(12-14)20(27)22(39-18)15-8-5-6-9-16(15)24(37)31-26-32-34-35-33-26/h5-6,8-12H,3-4,7,13H2,1-2H3,(H,29,38)(H2,31,32,33,34,35,37).
What are the key properties of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide has a molecular weight of 611.89 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 19026329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).