7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide

C24H32N4OS3 — CID 22592154

IUPAC7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
SMILESCCSc1cc(C)nc(SCC)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H32N4OS3/c1-4-30-20-16-17(3)25-23(31-5-2)22(20)28-21(29)14-8-6-7-11-15-32-24-26-18-12-9-10-13-19(18)27-24/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZIVQIIXRTUBMDB-UHFFFAOYSA-N
MW488.75 g/mol
LogP7.17
Rot. Bonds13

About 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide

7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide (PubChem CID 22592154) has the molecular formula C24H32N4OS3 and a molecular weight of 488.75 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
PubChem CID22592154
Molecular FormulaC24H32N4OS3
Molecular Weight488.75 g/mol
Exact Mass488.17
IUPAC Name7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
SMILESCCSc1cc(C)nc(SCC)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C24H32N4OS3/c1-4-30-20-16-17(3)25-23(31-5-2)22(20)28-21(29)14-8-6-7-11-15-32-24-26-18-12-9-10-13-19(18)27-24/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyZIVQIIXRTUBMDB-UHFFFAOYSA-N
XLogP7.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide?
The IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide (CID 22592154) is 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide.
What is the SMILES notation for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide?
The canonical SMILES for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide is CCSc1cc(C)nc(SCC)c1NC(=O)CCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide?
The InChIKey is ZIVQIIXRTUBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS3/c1-4-30-20-16-17(3)25-23(31-5-2)22(20)28-21(29)14-8-6-7-11-15-32-24-26-18-12-9-10-13-19(18)27-24/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide?
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide has a molecular weight of 488.75 g/mol, XLogP of 7.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide is sourced from PubChem (CID 22592154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).