2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C17H23N3O3S — CID 69464944

IUPAC2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1
InChIInChI=1S/C17H23N3O3S/c1-11(21)16(12-5-4-8-18-10-12)24-17(9-15(22)23)19-13-6-2-3-7-14(13)20-17/h2-3,6-7,12,16,18-20H,4-5,8-10H2,1H3,(H,22,23)
InChIKeyCFLOAUCGVIMDJV-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.34
Rot. Bonds6

About 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69464944) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69464944
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1
InChIInChI=1S/C17H23N3O3S/c1-11(21)16(12-5-4-8-18-10-12)24-17(9-15(22)23)19-13-6-2-3-7-14(13)20-17/h2-3,6-7,12,16,18-20H,4-5,8-10H2,1H3,(H,22,23)
InChIKeyCFLOAUCGVIMDJV-UHFFFAOYSA-N
XLogP2.34
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69464944) is 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CC(=O)C(SC1(CC(=O)O)Nc2ccccc2N1)C1CCCNC1.
What is the InChIKey of 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is CFLOAUCGVIMDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11(21)16(12-5-4-8-18-10-12)24-17(9-15(22)23)19-13-6-2-3-7-14(13)20-17/h2-3,6-7,12,16,18-20H,4-5,8-10H2,1H3,(H,22,23).
What are the key properties of 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 349.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1-piperidin-3-ylpropyl)sulfanyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).