6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide

C25H34N4OS3 — CID 22592182

IUPAC6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
SMILESCc1cc(SC(C)C)c(NC(=O)CCCCCSc2nc3ccccc3[nH]2)c(SC(C)C)n1
InChIInChI=1S/C25H34N4OS3/c1-16(2)32-21-15-18(5)26-24(33-17(3)4)23(21)29-22(30)13-7-6-10-14-31-25-27-19-11-8-9-12-20(19)28-25/h8-9,11-12,15-17H,6-7,10,13-14H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyKDALVCRLPYBSBS-UHFFFAOYSA-N
MW502.78 g/mol
LogP7.56
Rot. Bonds12

About 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide

6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide (PubChem CID 22592182) has the molecular formula C25H34N4OS3 and a molecular weight of 502.78 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
PubChem CID22592182
Molecular FormulaC25H34N4OS3
Molecular Weight502.78 g/mol
Exact Mass502.19
IUPAC Name6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
SMILESCc1cc(SC(C)C)c(NC(=O)CCCCCSc2nc3ccccc3[nH]2)c(SC(C)C)n1
InChIInChI=1S/C25H34N4OS3/c1-16(2)32-21-15-18(5)26-24(33-17(3)4)23(21)29-22(30)13-7-6-10-14-31-25-27-19-11-8-9-12-20(19)28-25/h8-9,11-12,15-17H,6-7,10,13-14H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyKDALVCRLPYBSBS-UHFFFAOYSA-N
XLogP7.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide with MolForge

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Related Compounds

5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
CID 22592154
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
CID 22592209
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide;hydrochloride
CID 10256727
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
CID 22592140
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 52546807
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
4-(1H-benzimidazol-2-ylsulfanyl)-N-(9-ethylcarbazol-3-yl)butanamide
CID 2481644

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide?
The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide (CID 22592182) is 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide?
The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide is Cc1cc(SC(C)C)c(NC(=O)CCCCCSc2nc3ccccc3[nH]2)c(SC(C)C)n1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide?
The InChIKey is KDALVCRLPYBSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS3/c1-16(2)32-21-15-18(5)26-24(33-17(3)4)23(21)29-22(30)13-7-6-10-14-31-25-27-19-11-8-9-12-20(19)28-25/h8-9,11-12,15-17H,6-7,10,13-14H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide?
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide has a molecular weight of 502.78 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide is sourced from PubChem (CID 22592182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).