N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide

C41H69N3O2S — CID 139622653

IUPACN-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)n1c(=S)c(C)cc2cccnc21
InChIInChI=1S/C41H69N3O2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38(45)43(44-40-37(31-30-34-42-40)35-36(3)41(44)47)39(46)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-35H,4-29,32-33H2,1-3H3
InChIKeyWZILQYQVZYYMHU-UHFFFAOYSA-N
MW668.09 g/mol
LogP13.03
Rot. Bonds29

About N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide

N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide (PubChem CID 139622653) has the molecular formula C41H69N3O2S and a molecular weight of 668.09 g/mol. Its IUPAC name is N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide.

Molecular Properties

Compound NameN-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide
PubChem CID139622653
Molecular FormulaC41H69N3O2S
Molecular Weight668.09 g/mol
Exact Mass667.51
IUPAC NameN-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)n1c(=S)c(C)cc2cccnc21
InChIInChI=1S/C41H69N3O2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38(45)43(44-40-37(31-30-34-42-40)35-36(3)41(44)47)39(46)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-35H,4-29,32-33H2,1-3H3
InChIKeyWZILQYQVZYYMHU-UHFFFAOYSA-N
XLogP13.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.09
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethyl-2-sulfanylidene-1,8-naphthyridin-1-yl)-3-methyl-N-(3-methylbutanoyl)butanamide
CID 139622497
N-(3-ethyl-2-oxo-1,8-naphthyridin-1-yl)-N-propanoylpropanamide
CID 139622725
1-(3-methyl-2-pyridinyl)decan-2-one
CID 66447638
nonanoic acid;quinoline
CID 173189008
N-acetyl-N-(2-oxo-3-propyl-1,8-naphthyridin-1-yl)acetamide
CID 139622552
N-(2-sulfanylidene-1,8-naphthyridin-1-yl)pentanamide
CID 139622345
2-butyl-1-methylpyrrolo[2,3-b]pyridine
CID 142666149
N-quinolin-8-ylundecanamide
CID 3567928
N-(2,2-dimethylpropanoyl)-2,2-dimethyl-N-(2-oxo-3-propyl-1,8-naphthyridin-1-yl)propanamide
CID 139622487
1-(2-methyl-3-pyridinyl)hexan-1-one
CID 105087719
1-(3-hydroxy-2-pyridinyl)nonan-1-one
CID 137395419
1-(3-ethyl-2-pyridinyl)octan-1-one
CID 82730570

Frequently Asked Questions

What is the IUPAC name of N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide?
The IUPAC name of N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide (CID 139622653) is N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide.
What is the SMILES notation for N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide?
The canonical SMILES for N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)n1c(=S)c(C)cc2cccnc21.
What is the InChIKey of N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide?
The InChIKey is WZILQYQVZYYMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69N3O2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38(45)43(44-40-37(31-30-34-42-40)35-36(3)41(44)47)39(46)33-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31,34-35H,4-29,32-33H2,1-3H3.
What are the key properties of N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide?
N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide has a molecular weight of 668.09 g/mol, XLogP of 13.03, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecanoyl-N-(3-methyl-2-sulfanylidene-1,8-naphthyridin-1-yl)hexadecanamide is sourced from PubChem (CID 139622653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).