2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide

C27H39N5S2 — CID 54266598

IUPAC2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(Sc2ncn[nH]2)ccc2ncccc12
InChIInChI=1S/C27H39N5S2/c1-3-5-7-9-10-12-15-21(14-11-8-6-4-2)26(33)31-25-22-16-13-19-28-23(22)17-18-24(25)34-27-29-20-30-32-27/h13,16-21H,3-12,14-15H2,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyRHEIEDIAUCQIAI-UHFFFAOYSA-N
MW497.78 g/mol
LogP8.58
Rot. Bonds16

About 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide

2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide (PubChem CID 54266598) has the molecular formula C27H39N5S2 and a molecular weight of 497.78 g/mol. Its IUPAC name is 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide.

Molecular Properties

Compound Name2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide
PubChem CID54266598
Molecular FormulaC27H39N5S2
Molecular Weight497.78 g/mol
Exact Mass497.26
IUPAC Name2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide
SMILESCCCCCCCCC(CCCCCC)C(=S)Nc1c(Sc2ncn[nH]2)ccc2ncccc12
InChIInChI=1S/C27H39N5S2/c1-3-5-7-9-10-12-15-21(14-11-8-6-4-2)26(33)31-25-22-16-13-19-28-23(22)17-18-24(25)34-27-29-20-30-32-27/h13,16-21H,3-12,14-15H2,1-2H3,(H,31,33)(H,29,30,32)
InChIKeyRHEIEDIAUCQIAI-UHFFFAOYSA-N
XLogP8.58
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.78
LogP ≤ 58.58
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide?
The IUPAC name of 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide (CID 54266598) is 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide.
What is the SMILES notation for 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide?
The canonical SMILES for 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide is CCCCCCCCC(CCCCCC)C(=S)Nc1c(Sc2ncn[nH]2)ccc2ncccc12.
What is the InChIKey of 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide?
The InChIKey is RHEIEDIAUCQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5S2/c1-3-5-7-9-10-12-15-21(14-11-8-6-4-2)26(33)31-25-22-16-13-19-28-23(22)17-18-24(25)34-27-29-20-30-32-27/h13,16-21H,3-12,14-15H2,1-2H3,(H,31,33)(H,29,30,32).
What are the key properties of 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide?
2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide has a molecular weight of 497.78 g/mol, XLogP of 8.58, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-N-[6-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-5-yl]decanethioamide is sourced from PubChem (CID 54266598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).