3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide

C21H26N2O2S — CID 58597342

IUPAC3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide
SMILESCCCCCOc1ccc(NC(=S)CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-2-3-4-14-25-20-11-8-18(9-12-20)23-21(26)15-19(24)10-7-17-6-5-13-22-16-17/h5-6,8-9,11-13,16H,2-4,7,10,14-15H2,1H3,(H,23,26)
InChIKeyVKUPWKOEVOHEHK-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.98
Rot. Bonds11

About 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide

3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide (PubChem CID 58597342) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide.

Molecular Properties

Compound Name3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide
PubChem CID58597342
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide
SMILESCCCCCOc1ccc(NC(=S)CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-2-3-4-14-25-20-11-8-18(9-12-20)23-21(26)15-19(24)10-7-17-6-5-13-22-16-17/h5-6,8-9,11-13,16H,2-4,7,10,14-15H2,1H3,(H,23,26)
InChIKeyVKUPWKOEVOHEHK-UHFFFAOYSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
3-(4-pentoxyphenyl)-1-pyridin-3-ylpropan-1-one
CID 82185385
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
[(E)-pyridin-3-ylmethylideneamino] N-(4-hexoxyphenyl)carbamate
CID 20872724
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
N-(4-decoxyphenyl)butanamide
CID 143303175
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836
N-[3-[(4-butoxybenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 46547921
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide?
The IUPAC name of 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide (CID 58597342) is 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide.
What is the SMILES notation for 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide?
The canonical SMILES for 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide is CCCCCOc1ccc(NC(=S)CC(=O)CCc2cccnc2)cc1.
What is the InChIKey of 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide?
The InChIKey is VKUPWKOEVOHEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-2-3-4-14-25-20-11-8-18(9-12-20)23-21(26)15-19(24)10-7-17-6-5-13-22-16-17/h5-6,8-9,11-13,16H,2-4,7,10,14-15H2,1H3,(H,23,26).
What are the key properties of 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide?
3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide has a molecular weight of 370.52 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(4-pentoxyphenyl)-5-pyridin-3-ylpentanethioamide is sourced from PubChem (CID 58597342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).