2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C22H27N3O3S — CID 69465042

IUPAC2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)CCCCSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C22H27N3O3S/c1-25(16-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22(15-21(27)28)23-18-11-5-6-12-19(18)24-22/h2-6,9-12,23-24H,7-8,13-16H2,1H3,(H,27,28)
InChIKeyXEHMZRSTXMBBSZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.21
Rot. Bonds10

About 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69465042) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69465042
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)CCCCSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C22H27N3O3S/c1-25(16-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22(15-21(27)28)23-18-11-5-6-12-19(18)24-22/h2-6,9-12,23-24H,7-8,13-16H2,1H3,(H,27,28)
InChIKeyXEHMZRSTXMBBSZ-UHFFFAOYSA-N
XLogP4.21
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69465042) is 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CN(Cc1ccccc1)C(=O)CCCCSC1(CC(=O)O)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is XEHMZRSTXMBBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25(16-17-9-3-2-4-10-17)20(26)13-7-8-14-29-22(15-21(27)28)23-18-11-5-6-12-19(18)24-22/h2-6,9-12,23-24H,7-8,13-16H2,1H3,(H,27,28).
What are the key properties of 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 413.54 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69465042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).