N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide

C25H34N2OS — CID 54155202

IUPACN-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide
SMILESCC(C)CNC(=S)C=CC=CCCCCCCCOc1ccc2ccccc2n1
InChIInChI=1S/C25H34N2OS/c1-21(2)20-26-25(29)16-10-8-6-4-3-5-7-9-13-19-28-24-18-17-22-14-11-12-15-23(22)27-24/h6,8,10-12,14-18,21H,3-5,7,9,13,19-20H2,1-2H3,(H,26,29)
InChIKeyOKOGHQCERUCFRU-UHFFFAOYSA-N
MW410.63 g/mol
LogP6.64
Rot. Bonds13

About N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide

N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide (PubChem CID 54155202) has the molecular formula C25H34N2OS and a molecular weight of 410.63 g/mol. Its IUPAC name is N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide
PubChem CID54155202
Molecular FormulaC25H34N2OS
Molecular Weight410.63 g/mol
Exact Mass410.24
IUPAC NameN-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide
SMILESCC(C)CNC(=S)C=CC=CCCCCCCCOc1ccc2ccccc2n1
InChIInChI=1S/C25H34N2OS/c1-21(2)20-26-25(29)16-10-8-6-4-3-5-7-9-13-19-28-24-18-17-22-14-11-12-15-23(22)27-24/h6,8,10-12,14-18,21H,3-5,7,9,13,19-20H2,1-2H3,(H,26,29)
InChIKeyOKOGHQCERUCFRU-UHFFFAOYSA-N
XLogP6.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide with MolForge

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Related Compounds

(2E,4E)-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 19898632
(2E,4Z)-4-fluoro-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 22843999
2,4-difluoro-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 54230906
(2E,4E)-N-(2-methylpropyl)-11-naphthalen-1-yloxyundeca-2,4-dienamide
CID 88665225
(Z)-3-fluoro-11-quinolin-2-yloxyundec-3-en-2-ol
CID 67804160
(2E,4E)-12-(2-chloropyrimidin-4-yl)oxy-N-(2-methylpropyl)dodeca-2,4-dienamide
CID 18946531
8-quinolin-2-yloxyoctanal
CID 19898648
3-methyl-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 57001868
methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate
CID 86745843
9-(7-fluoronaphthalen-1-yl)oxy-N-(2-methylpropyl)nona-2,4-dienamide
CID 173408172
(2E,4E)-9-(7-fluoronaphthalen-1-yl)oxy-N-(2-methylpropyl)nona-2,4-dienamide
CID 88665419
11-quinolin-2-yloxyundecan-2-one
CID 19898708

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide?
The IUPAC name of N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide (CID 54155202) is N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide.
What is the SMILES notation for N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide?
The canonical SMILES for N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide is CC(C)CNC(=S)C=CC=CCCCCCCCOc1ccc2ccccc2n1.
What is the InChIKey of N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide?
The InChIKey is OKOGHQCERUCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2OS/c1-21(2)20-26-25(29)16-10-8-6-4-3-5-7-9-13-19-28-24-18-17-22-14-11-12-15-23(22)27-24/h6,8,10-12,14-18,21H,3-5,7,9,13,19-20H2,1-2H3,(H,26,29).
What are the key properties of N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide?
N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide has a molecular weight of 410.63 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide is sourced from PubChem (CID 54155202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).