2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide

C25H23N7O4S2 — CID 6738050

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(NC(=O)CSc4nc5ccc(OC)cc5[nH]4)n3)[nH]c2c1
InChIInChI=1S/C25H23N7O4S2/c1-35-14-6-8-16-18(10-14)28-24(26-16)37-12-22(33)31-20-4-3-5-21(30-20)32-23(34)13-38-25-27-17-9-7-15(36-2)11-19(17)29-25/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29)(H2,30,31,32,33,34)
InChIKeyDCADXRVWKHPKRM-UHFFFAOYSA-N
MW549.64 g/mol
LogP4.31
Rot. Bonds10

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide (PubChem CID 6738050) has the molecular formula C25H23N7O4S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
PubChem CID6738050
Molecular FormulaC25H23N7O4S2
Molecular Weight549.64 g/mol
Exact Mass549.13
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(NC(=O)CSc4nc5ccc(OC)cc5[nH]4)n3)[nH]c2c1
InChIInChI=1S/C25H23N7O4S2/c1-35-14-6-8-16-18(10-14)28-24(26-16)37-12-22(33)31-20-4-3-5-21(30-20)32-23(34)13-38-25-27-17-9-7-15(36-2)11-19(17)29-25/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29)(H2,30,31,32,33,34)
InChIKeyDCADXRVWKHPKRM-UHFFFAOYSA-N
XLogP4.31
TPSA146.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide (CID 6738050) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide is COc1ccc2nc(SCC(=O)Nc3cccc(NC(=O)CSc4nc5ccc(OC)cc5[nH]4)n3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide?
The InChIKey is DCADXRVWKHPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4S2/c1-35-14-6-8-16-18(10-14)28-24(26-16)37-12-22(33)31-20-4-3-5-21(30-20)32-23(34)13-38-25-27-17-9-7-15(36-2)11-19(17)29-25/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29)(H2,30,31,32,33,34).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide has a molecular weight of 549.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[6-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 6738050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).