1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate

C20H21N3O3S — CID 4002997

IUPAC1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c1-27-12-11-17(23-19(24)14-7-3-2-4-8-14)20(25)26-13-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyMJJZEWLXYHQBOM-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.16
Rot. Bonds8

About 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate

1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate (PubChem CID 4002997) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate
PubChem CID4002997
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c1-27-12-11-17(23-19(24)14-7-3-2-4-8-14)20(25)26-13-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyMJJZEWLXYHQBOM-UHFFFAOYSA-N
XLogP3.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate (CID 4002997) is 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1)C(=O)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is MJJZEWLXYHQBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27-12-11-17(23-19(24)14-7-3-2-4-8-14)20(25)26-13-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate?
1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 383.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 4002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).