N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

C23H27N5O6S — CID 10117872

IUPACN-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ncc[nH]2)CC1=O
InChIInChI=1S/C23H27N5O6S/c1-14(2)20(27-21(30)19-12-15-6-3-4-8-18(15)34-19)22(31)26-16-7-5-11-28(13-17(16)29)35(32,33)23-24-9-10-25-23/h3-4,6,8-10,12,14,16,20H,5,7,11,13H2,1-2H3,(H,24,25)(H,26,31)(H,27,30)
InChIKeyQRUIFFATECBGQC-UHFFFAOYSA-N
MW501.57 g/mol
LogP1.45
Rot. Bonds7

About N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 10117872) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID10117872
Molecular FormulaC23H27N5O6S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC NameN-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)C(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ncc[nH]2)CC1=O
InChIInChI=1S/C23H27N5O6S/c1-14(2)20(27-21(30)19-12-15-6-3-4-8-18(15)34-19)22(31)26-16-7-5-11-28(13-17(16)29)35(32,33)23-24-9-10-25-23/h3-4,6,8-10,12,14,16,20H,5,7,11,13H2,1-2H3,(H,24,25)(H,26,31)(H,27,30)
InChIKeyQRUIFFATECBGQC-UHFFFAOYSA-N
XLogP1.45
TPSA154.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

5-hydroxy-N-[3-methyl-1-[[1-(1-methylimidazol-4-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
CID 10302053
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
CID 59073592
N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045843
N-[3-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]butan-2-yl]-1-benzothiophene-3-carboxamide
CID 10186667
N-[(2S)-4-methyl-1-oxo-1-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentan-2-yl]-1-benzofuran-2-carboxamide
CID 139971959
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
CID 69313139
N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 131726980
5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045867

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 10117872) is N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ncc[nH]2)CC1=O.
What is the InChIKey of N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QRUIFFATECBGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-14(2)20(27-21(30)19-12-15-6-3-4-8-18(15)34-19)22(31)26-16-7-5-11-28(13-17(16)29)35(32,33)23-24-9-10-25-23/h3-4,6,8-10,12,14,16,20H,5,7,11,13H2,1-2H3,(H,24,25)(H,26,31)(H,27,30).
What are the key properties of N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(1H-imidazol-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10117872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).