N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide

C25H39N3O3S — CID 24819996

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
InChIInChI=1S/C25H39N3O3S/c1-5-28(17-22(29)27-25(2,3)4)24(31)20-15-11-12-16-21(20)32-18-23(30)26-19-13-9-7-6-8-10-14-19/h11-12,15-16,19H,5-10,13-14,17-18H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyYPSXUKQSYMHUJN-UHFFFAOYSA-N
MW461.67 g/mol
LogP4.38
Rot. Bonds8

About N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide

N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide (PubChem CID 24819996) has the molecular formula C25H39N3O3S and a molecular weight of 461.67 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide
PubChem CID24819996
Molecular FormulaC25H39N3O3S
Molecular Weight461.67 g/mol
Exact Mass461.27
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1
InChIInChI=1S/C25H39N3O3S/c1-5-28(17-22(29)27-25(2,3)4)24(31)20-15-11-12-16-21(20)32-18-23(30)26-19-13-9-7-6-8-10-14-19/h11-12,15-16,19H,5-10,13-14,17-18H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyYPSXUKQSYMHUJN-UHFFFAOYSA-N
XLogP4.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide (CID 24819996) is N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide is CCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide?
The InChIKey is YPSXUKQSYMHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3S/c1-5-28(17-22(29)27-25(2,3)4)24(31)20-15-11-12-16-21(20)32-18-23(30)26-19-13-9-7-6-8-10-14-19/h11-12,15-16,19H,5-10,13-14,17-18H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide?
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide has a molecular weight of 461.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-ethylbenzamide is sourced from PubChem (CID 24819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).