3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide

C22H23NO2S — CID 4918578

IUPAC3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H23NO2S/c24-21(13-10-15-6-2-1-3-7-15)23-16-11-12-20-18(14-16)22(25)17-8-4-5-9-19(17)26-20/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,24)
InChIKeyBAQVBYBOKQNIGK-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.71
Rot. Bonds4

About 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide

3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide (PubChem CID 4918578) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide
PubChem CID4918578
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H23NO2S/c24-21(13-10-15-6-2-1-3-7-15)23-16-11-12-20-18(14-16)22(25)17-8-4-5-9-19(17)26-20/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,24)
InChIKeyBAQVBYBOKQNIGK-UHFFFAOYSA-N
XLogP5.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 46568170
N-(3-chlorophenyl)-3-cyclohexylpropanamide
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CID 46328628
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740
N-(3-amino-4-bromophenyl)-3-cyclohexylpropanamide
CID 79767583
3-cyclohexyl-N-[5-(3-cyclohexylpropanoylamino)naphthalen-1-yl]propanamide
CID 27126992
3-cyclohexyl-N-(4-sulfanylphenyl)propanamide
CID 27125888
3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
CID 118373527
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
3-cyclopentyl-N-(4-oxo-3H-phthalazin-6-yl)propanamide
CID 141062047
N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide?
The IUPAC name of 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide (CID 4918578) is 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide is O=C(CCC1CCCCC1)Nc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide?
The InChIKey is BAQVBYBOKQNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-21(13-10-15-6-2-1-3-7-15)23-16-11-12-20-18(14-16)22(25)17-8-4-5-9-19(17)26-20/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,24).
What are the key properties of 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide?
3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide has a molecular weight of 365.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide is sourced from PubChem (CID 4918578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).