2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C25H25N5O3S — CID 644662

IUPAC2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIInChI=1S/C25H25N5O3S/c1-16-12-19-20(13-17(16)2)28-24(27-19)18-5-6-22(26-14-18)34-15-23(31)29-7-9-30(10-8-29)25(32)21-4-3-11-33-21/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28)
InChIKeyXRDOQFVKEXQRKF-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.91
Rot. Bonds5

About 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 644662) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID644662
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C
InChIInChI=1S/C25H25N5O3S/c1-16-12-19-20(13-17(16)2)28-24(27-19)18-5-6-22(26-14-18)34-15-23(31)29-7-9-30(10-8-29)25(32)21-4-3-11-33-21/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28)
InChIKeyXRDOQFVKEXQRKF-UHFFFAOYSA-N
XLogP3.91
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(N-[2-furoyl]amino)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridine
CID 10925382
N-[4-fluoro-3-(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 76332422
furan-2-yl-[4-[[2-[[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 137479154
N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
CID 162667660
N-[2-(dimethylamino)-5-[[11-(pyridine-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
CID 162670603
2-(3-Benzyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 646123
2-[3-(5,6-Dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 653562
2-[3-(1H-Benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 656134
N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 662240
N-[2-(3-pyridinyl)-3H-benzimidazol-5-yl]-2-furancarboxamide
CID 1084671
2-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-3-(furan-2-ylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1242271
furan-2-yl-[4-(9-methyl-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]methanone
CID 1979644

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 644662) is 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is Cc1cc2nc(-c3ccc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)nc3)[nH]c2cc1C.
What is the InChIKey of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XRDOQFVKEXQRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-16-12-19-20(13-17(16)2)28-24(27-19)18-5-6-22(26-14-18)34-15-23(31)29-7-9-30(10-8-29)25(32)21-4-3-11-33-21/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 475.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).