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

C21H21N3O2S — CID 4881668

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCSCCC(NC(=O)c1oc2ccccc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O2S/c1-13-14-7-3-6-10-18(14)26-19(13)21(25)24-17(11-12-27-2)20-22-15-8-4-5-9-16(15)23-20/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFLMLHPYVXWHWJB-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.84
Rot. Bonds6

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

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4881668) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4881668
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCSCCC(NC(=O)c1oc2ccccc2c1C)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N3O2S/c1-13-14-7-3-6-10-18(14)26-19(13)21(25)24-17(11-12-27-2)20-22-15-8-4-5-9-16(15)23-20/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyFLMLHPYVXWHWJB-UHFFFAOYSA-N
XLogP4.84
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-phenylfuran-2-carboxamide
CID 47012372
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 5183848
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]-2-phenylacetamide
CID 2114874
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137653
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 97137654
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1H-indol-3-yl)acetamide
CID 2124947
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-oxo-2,4-dihydro-1H-pyridazine-6-carboxamide
CID 2549999

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide (CID 4881668) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide is CSCCC(NC(=O)c1oc2ccccc2c1C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is FLMLHPYVXWHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-14-7-3-6-10-18(14)26-19(13)21(25)24-17(11-12-27-2)20-22-15-8-4-5-9-16(15)23-20/h3-10,17H,11-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.84, 6 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-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4881668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).