N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide

C20H23N3OS2 — CID 7489605

IUPACN-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCCSCc2ccccc2)c(C#N)c(C)c1C
InChIInChI=1S/C20H23N3OS2/c1-14-15(2)18(11-21)20(23-16(14)3)26-13-19(24)22-9-10-25-12-17-7-5-4-6-8-17/h4-8H,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyDTBQDJQOXINAOE-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.02
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide

N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 7489605) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID7489605
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC NameN-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)NCCSCc2ccccc2)c(C#N)c(C)c1C
InChIInChI=1S/C20H23N3OS2/c1-14-15(2)18(11-21)20(23-16(14)3)26-13-19(24)22-9-10-25-12-17-7-5-4-6-8-17/h4-8H,9-10,12-13H2,1-3H3,(H,22,24)
InChIKeyDTBQDJQOXINAOE-UHFFFAOYSA-N
XLogP4.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 40668213
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7491456
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 17438789
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
N-(2-benzylsulfanylethyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 7488695
N-(2-benzylsulfanylethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 7488699

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide (CID 7489605) is N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide is Cc1nc(SCC(=O)NCCSCc2ccccc2)c(C#N)c(C)c1C.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is DTBQDJQOXINAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-14-15(2)18(11-21)20(23-16(14)3)26-13-19(24)22-9-10-25-12-17-7-5-4-6-8-17/h4-8H,9-10,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide?
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 385.56 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 7489605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).