N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide

C26H51NOS — CID 23466394

IUPACN,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide
SMILESCCCCCCCCC1SC1CCCCCCCC(=O)N(CCCC)CCCC
InChIInChI=1S/C26H51NOS/c1-4-7-10-11-13-16-19-24-25(29-24)20-17-14-12-15-18-21-26(28)27(22-8-5-2)23-9-6-3/h24-25H,4-23H2,1-3H3
InChIKeyMTHCPSHTGDWVMA-UHFFFAOYSA-N
MW425.77 g/mol
LogP8.38
Rot. Bonds21

About N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide

N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide (PubChem CID 23466394) has the molecular formula C26H51NOS and a molecular weight of 425.77 g/mol. Its IUPAC name is N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide.

Molecular Properties

Compound NameN,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide
PubChem CID23466394
Molecular FormulaC26H51NOS
Molecular Weight425.77 g/mol
Exact Mass425.37
IUPAC NameN,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide
SMILESCCCCCCCCC1SC1CCCCCCCC(=O)N(CCCC)CCCC
InChIInChI=1S/C26H51NOS/c1-4-7-10-11-13-16-19-24-25(29-24)20-17-14-12-15-18-21-26(28)27(22-8-5-2)23-9-6-3/h24-25H,4-23H2,1-3H3
InChIKeyMTHCPSHTGDWVMA-UHFFFAOYSA-N
XLogP8.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide?
The IUPAC name of N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide (CID 23466394) is N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide.
What is the SMILES notation for N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide?
The canonical SMILES for N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide is CCCCCCCCC1SC1CCCCCCCC(=O)N(CCCC)CCCC.
What is the InChIKey of N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide?
The InChIKey is MTHCPSHTGDWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NOS/c1-4-7-10-11-13-16-19-24-25(29-24)20-17-14-12-15-18-21-26(28)27(22-8-5-2)23-9-6-3/h24-25H,4-23H2,1-3H3.
What are the key properties of N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide?
N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide has a molecular weight of 425.77 g/mol, XLogP of 8.38, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-8-(3-octylthiiran-2-yl)octanamide is sourced from PubChem (CID 23466394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).