2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C21H20N4O2S — CID 653562

IUPAC2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C
InChIInChI=1S/C21H20N4O2S/c1-13-9-17-18(10-14(13)2)25-20(24-17)16-6-3-7-22-21(16)28-12-19(26)23-11-15-5-4-8-27-15/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBFJFBFZUMCMFKG-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.24
Rot. Bonds6

About 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 653562) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID653562
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C
InChIInChI=1S/C21H20N4O2S/c1-13-9-17-18(10-14(13)2)25-20(24-17)16-6-3-7-22-21(16)28-12-19(26)23-11-15-5-4-8-27-15/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBFJFBFZUMCMFKG-UHFFFAOYSA-N
XLogP4.24
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 653562) is 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is Cc1cc2nc(-c3cccnc3SCC(=O)NCc3ccco3)[nH]c2cc1C.
What is the InChIKey of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is BFJFBFZUMCMFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-9-17-18(10-14(13)2)25-20(24-17)16-6-3-7-22-21(16)28-12-19(26)23-11-15-5-4-8-27-15/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).