2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide

C24H34N2O3S3 — CID 54190882

IUPAC2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
SMILESCCCCCCSCOc1ccc(CC(=O)Nc2c(SC)cc(C)nc2SC)cc1OC
InChIInChI=1S/C24H34N2O3S3/c1-6-7-8-9-12-32-16-29-19-11-10-18(14-20(19)28-3)15-22(27)26-23-21(30-4)13-17(2)25-24(23)31-5/h10-11,13-14H,6-9,12,15-16H2,1-5H3,(H,26,27)
InChIKeyPIKQEMINLJPNQM-UHFFFAOYSA-N
MW494.75 g/mol
LogP6.67
Rot. Bonds14

About 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide

2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide (PubChem CID 54190882) has the molecular formula C24H34N2O3S3 and a molecular weight of 494.75 g/mol. Its IUPAC name is 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
PubChem CID54190882
Molecular FormulaC24H34N2O3S3
Molecular Weight494.75 g/mol
Exact Mass494.17
IUPAC Name2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
SMILESCCCCCCSCOc1ccc(CC(=O)Nc2c(SC)cc(C)nc2SC)cc1OC
InChIInChI=1S/C24H34N2O3S3/c1-6-7-8-9-12-32-16-29-19-11-10-18(14-20(19)28-3)15-22(27)26-23-21(30-4)13-17(2)25-24(23)31-5/h10-11,13-14H,6-9,12,15-16H2,1-5H3,(H,26,27)
InChIKeyPIKQEMINLJPNQM-UHFFFAOYSA-N
XLogP6.67
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2208286
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[2-methoxy-4-[(pentylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213470
N-[5-(butylamino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113024001
N-[(2S)-butan-2-yl]-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 2220291
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 122356063
2-(3,4-dimethoxyphenyl)-N-(2,6,8-trimethylquinolin-4-yl)acetamide
CID 42589559
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
2-(3-methoxy-4-tetradecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57113749

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide (CID 54190882) is 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide is CCCCCCSCOc1ccc(CC(=O)Nc2c(SC)cc(C)nc2SC)cc1OC.
What is the InChIKey of 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
The InChIKey is PIKQEMINLJPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S3/c1-6-7-8-9-12-32-16-29-19-11-10-18(14-20(19)28-3)15-22(27)26-23-21(30-4)13-17(2)25-24(23)31-5/h10-11,13-14H,6-9,12,15-16H2,1-5H3,(H,26,27).
What are the key properties of 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide?
2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide has a molecular weight of 494.75 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 54190882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).