2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H27N5O3S — CID 655856

IUPAC2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CC(C)CC(C)C2)no1
InChIInChI=1S/C22H27N5O3S/c1-14-8-15(2)11-26(10-14)21(29)12-27-18-7-5-4-6-17(18)23-22(27)31-13-20(28)24-19-9-16(3)30-25-19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,25,28)
InChIKeyFHERHKIMXQIVCA-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.57
Rot. Bonds6

About 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 655856) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID655856
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CC(C)CC(C)C2)no1
InChIInChI=1S/C22H27N5O3S/c1-14-8-15(2)11-26(10-14)21(29)12-27-18-7-5-4-6-17(18)23-22(27)31-13-20(28)24-19-9-16(3)30-25-19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,25,28)
InChIKeyFHERHKIMXQIVCA-UHFFFAOYSA-N
XLogP3.57
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 655856) is 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CC(C)CC(C)C2)no1.
What is the InChIKey of 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is FHERHKIMXQIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-8-15(2)11-26(10-14)21(29)12-27-18-7-5-4-6-17(18)23-22(27)31-13-20(28)24-19-9-16(3)30-25-19/h4-7,9,14-15H,8,10-13H2,1-3H3,(H,24,25,28).
What are the key properties of 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 441.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 655856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).