N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

C18H26Cl2N2OS — CID 99951347

IUPACN-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCCCN1CCCCCC1
InChIInChI=1S/C18H26Cl2N2OS/c19-16-7-6-15(12-17(16)20)13-24-14-18(23)21-8-5-11-22-9-3-1-2-4-10-22/h6-7,12H,1-5,8-11,13-14H2,(H,21,23)
InChIKeyDAEIPWVKZAHCOI-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.61
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide

N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (PubChem CID 99951347) has the molecular formula C18H26Cl2N2OS and a molecular weight of 389.39 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
PubChem CID99951347
Molecular FormulaC18H26Cl2N2OS
Molecular Weight389.39 g/mol
Exact Mass388.11
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
SMILESO=C(CSCc1ccc(Cl)c(Cl)c1)NCCCN1CCCCCC1
InChIInChI=1S/C18H26Cl2N2OS/c19-16-7-6-15(12-17(16)20)13-24-14-18(23)21-8-5-11-22-9-3-1-2-4-10-22/h6-7,12H,1-5,8-11,13-14H2,(H,21,23)
InChIKeyDAEIPWVKZAHCOI-UHFFFAOYSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
CID 17309862
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391216
(2E,4E)-6-(3,4-dichlorophenyl)-N-(3-piperidin-1-ylpropyl)hexa-2,4-dienamide
CID 10110361
2-[(4-methylphenyl)methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 2987188
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9301227
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
N-[3-(azepan-1-yl)propyl]-2-(2,6-dichlorophenyl)acetamide
CID 112764661
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40603897
N-cyclopentyl-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309803
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 111434012
3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)propanamide
CID 110443247

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide (CID 99951347) is N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is O=C(CSCc1ccc(Cl)c(Cl)c1)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
The InChIKey is DAEIPWVKZAHCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2OS/c19-16-7-6-15(12-17(16)20)13-24-14-18(23)21-8-5-11-22-9-3-1-2-4-10-22/h6-7,12H,1-5,8-11,13-14H2,(H,21,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide?
N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide has a molecular weight of 389.39 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 99951347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).