N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide

C22H21N3O2S — CID 47012372

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide
SMILESCSCCC(NC(=O)c1occc1-c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O2S/c1-28-14-12-19(21-23-17-9-5-6-10-18(17)24-21)25-22(26)20-16(11-13-27-20)15-7-3-2-4-8-15/h2-11,13,19H,12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyQEEHUNCDELPHSD-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.05
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide (PubChem CID 47012372) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide
PubChem CID47012372
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide
SMILESCSCCC(NC(=O)c1occc1-c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H21N3O2S/c1-28-14-12-19(21-23-17-9-5-6-10-18(17)24-21)25-22(26)20-16(11-13-27-20)15-7-3-2-4-8-15/h2-11,13,19H,12,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyQEEHUNCDELPHSD-UHFFFAOYSA-N
XLogP5.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4881668
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 40633937
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693
(2R)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylbutanamide
CID 51425732
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide (CID 47012372) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide is CSCCC(NC(=O)c1occc1-c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide?
The InChIKey is QEEHUNCDELPHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-28-14-12-19(21-23-17-9-5-6-10-18(17)24-21)25-22(26)20-16(11-13-27-20)15-7-3-2-4-8-15/h2-11,13,19H,12,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylfuran-2-carboxamide is sourced from PubChem (CID 47012372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).