2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide

C24H34N4O2S — CID 86846279

IUPAC2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)Cn1cccn1
InChIInChI=1S/C24H34N4O2S/c1-19(17-28-15-9-14-26-28)16-25-24(30)21-12-7-8-13-22(21)31-18-23(29)27-20-10-5-3-2-4-6-11-20/h7-9,12-15,19-20H,2-6,10-11,16-18H2,1H3,(H,25,30)(H,27,29)
InChIKeyBIMRIAQLAODCLH-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.27
Rot. Bonds9

About 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide (PubChem CID 86846279) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide
PubChem CID86846279
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)Cn1cccn1
InChIInChI=1S/C24H34N4O2S/c1-19(17-28-15-9-14-26-28)16-25-24(30)21-12-7-8-13-22(21)31-18-23(29)27-20-10-5-3-2-4-6-11-20/h7-9,12-15,19-20H,2-6,10-11,16-18H2,1H3,(H,25,30)(H,27,29)
InChIKeyBIMRIAQLAODCLH-UHFFFAOYSA-N
XLogP4.27
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
N-(2-methyl-3-pyrazol-1-ylpropyl)-2-pyrazol-1-ylbenzamide
CID 86824371
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 86945369
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126073381
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(2-fluorophenyl)methyl]benzamide
CID 4856609
N-cycloheptyl-2-(1-pyrazol-1-ylpropan-2-ylamino)acetamide
CID 62573457
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9481807
2-[[2-(cyclohexylamino)-2-oxoethyl]amino]-N-(2-methylpropyl)benzamide
CID 86911442
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-cyclopentyl-2-(1-pyrazol-1-ylpropan-2-ylamino)acetamide
CID 54951287
(3R)-3-anilino-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]piperidine-1-carboxamide
CID 97228827
N-cyclohexyl-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 46449832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide?
The IUPAC name of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide (CID 86846279) is 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide.
What is the SMILES notation for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide?
The canonical SMILES for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide is CC(CNC(=O)c1ccccc1SCC(=O)NC1CCCCCCC1)Cn1cccn1.
What is the InChIKey of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide?
The InChIKey is BIMRIAQLAODCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-19(17-28-15-9-14-26-28)16-25-24(30)21-12-7-8-13-22(21)31-18-23(29)27-20-10-5-3-2-4-6-11-20/h7-9,12-15,19-20H,2-6,10-11,16-18H2,1H3,(H,25,30)(H,27,29).
What are the key properties of 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide?
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide has a molecular weight of 442.63 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-pyrazol-1-ylpropyl)benzamide is sourced from PubChem (CID 86846279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).