9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide

C22H28N4OS2 — CID 22592209

IUPAC9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
SMILESCSc1ncccc1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N4OS2/c1-28-21-19(13-10-15-23-21)24-20(27)14-6-4-2-3-5-9-16-29-22-25-17-11-7-8-12-18(17)26-22/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H,24,27)(H,25,26)
InChIKeyBQSVNIFZMBNPGJ-UHFFFAOYSA-N
MW428.63 g/mol
LogP6.14
Rot. Bonds12

About 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide

9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide (PubChem CID 22592209) has the molecular formula C22H28N4OS2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide.

Molecular Properties

Compound Name9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
PubChem CID22592209
Molecular FormulaC22H28N4OS2
Molecular Weight428.63 g/mol
Exact Mass428.17
IUPAC Name9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide
SMILESCSc1ncccc1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N4OS2/c1-28-21-19(13-10-15-23-21)24-20(27)14-6-4-2-3-5-9-16-29-22-25-17-11-7-8-12-18(17)26-22/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H,24,27)(H,25,26)
InChIKeyBQSVNIFZMBNPGJ-UHFFFAOYSA-N
XLogP6.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
CID 22592154
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
4-(1H-benzimidazol-2-ylsulfanyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylbutanamide
CID 24982993
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
4-(1H-benzimidazol-2-ylsulfanyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 2102486
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164

Frequently Asked Questions

What is the IUPAC name of 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide?
The IUPAC name of 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide (CID 22592209) is 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide.
What is the SMILES notation for 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide?
The canonical SMILES for 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide is CSc1ncccc1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1.
What is the InChIKey of 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide?
The InChIKey is BQSVNIFZMBNPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS2/c1-28-21-19(13-10-15-23-21)24-20(27)14-6-4-2-3-5-9-16-29-22-25-17-11-7-8-12-18(17)26-22/h7-8,10-13,15H,2-6,9,14,16H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide?
9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide has a molecular weight of 428.63 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methylsulfanyl-3-pyridinyl)nonanamide is sourced from PubChem (CID 22592209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).