9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide

C29H31N3OS — CID 22891311

IUPAC9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide
SMILESCCCNC(=O)C1(CCCCCSc2nc3ccccc3[nH]2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31N3OS/c1-2-19-30-27(33)29(23-14-6-4-12-21(23)22-13-5-7-15-24(22)29)18-10-3-11-20-34-28-31-25-16-8-9-17-26(25)32-28/h4-9,12-17H,2-3,10-11,18-20H2,1H3,(H,30,33)(H,31,32)
InChIKeyHYJFEHLIMPYCKH-UHFFFAOYSA-N
MW469.65 g/mol
LogP6.71
Rot. Bonds10

About 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide

9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide (PubChem CID 22891311) has the molecular formula C29H31N3OS and a molecular weight of 469.65 g/mol. Its IUPAC name is 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide
PubChem CID22891311
Molecular FormulaC29H31N3OS
Molecular Weight469.65 g/mol
Exact Mass469.22
IUPAC Name9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide
SMILESCCCNC(=O)C1(CCCCCSc2nc3ccccc3[nH]2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31N3OS/c1-2-19-30-27(33)29(23-14-6-4-12-21(23)22-13-5-7-15-24(22)29)18-10-3-11-20-34-28-31-25-16-8-9-17-26(25)32-28/h4-9,12-17H,2-3,10-11,18-20H2,1H3,(H,30,33)(H,31,32)
InChIKeyHYJFEHLIMPYCKH-UHFFFAOYSA-N
XLogP6.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-[5-(1H-imidazol-2-ylsulfanyl)pentyl]-N-[2-(4-methoxyphenyl)ethyl]fluorene-9-carboxamide
CID 22891313
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
N,N-diethyl-2-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentylsulfanyl]-1H-imidazole-5-carboxamide
CID 22891621
N-butyl-9-propylfluorene-9-carboxamide
CID 22891586
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dipropyl-1,2-oxazole-4,5-dicarboxamide
CID 24789223

Frequently Asked Questions

What is the IUPAC name of 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide?
The IUPAC name of 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide (CID 22891311) is 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide.
What is the SMILES notation for 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide?
The canonical SMILES for 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide is CCCNC(=O)C1(CCCCCSc2nc3ccccc3[nH]2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide?
The InChIKey is HYJFEHLIMPYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS/c1-2-19-30-27(33)29(23-14-6-4-12-21(23)22-13-5-7-15-24(22)29)18-10-3-11-20-34-28-31-25-16-8-9-17-26(25)32-28/h4-9,12-17H,2-3,10-11,18-20H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide?
9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(1H-benzimidazol-2-ylsulfanyl)pentyl]-N-propylfluorene-9-carboxamide is sourced from PubChem (CID 22891311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).