2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C23H21N5O3S — CID 644668

IUPAC2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H21N5O3S/c29-21(27-9-11-28(12-10-27)23(30)19-6-3-13-31-19)15-32-20-8-7-16(14-24-20)22-25-17-4-1-2-5-18(17)26-22/h1-8,13-14H,9-12,15H2,(H,25,26)
InChIKeySVDSRJFFNVWAHK-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.29
Rot. Bonds5

About 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 644668) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID644668
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H21N5O3S/c29-21(27-9-11-28(12-10-27)23(30)19-6-3-13-31-19)15-32-20-8-7-16(14-24-20)22-25-17-4-1-2-5-18(17)26-22/h1-8,13-14H,9-12,15H2,(H,25,26)
InChIKeySVDSRJFFNVWAHK-UHFFFAOYSA-N
XLogP3.29
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 644668) is 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SVDSRJFFNVWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-21(27-9-11-28(12-10-27)23(30)19-6-3-13-31-19)15-32-20-8-7-16(14-24-20)22-25-17-4-1-2-5-18(17)26-22/h1-8,13-14H,9-12,15H2,(H,25,26).
What are the key properties of 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 447.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 644668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).