N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide

C21H25N3O2S — CID 24817980

IUPACN-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-7-6-8-17(13-16)22-20(25)14-27-15-21(26)23-18-9-2-3-10-19(18)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyKKFGYZZTWVSUAV-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.91
Rot. Bonds7

About N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide

N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide (PubChem CID 24817980) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide
PubChem CID24817980
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1
InChIInChI=1S/C21H25N3O2S/c1-16-7-6-8-17(13-16)22-20(25)14-27-15-21(26)23-18-9-2-3-10-19(18)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)(H,23,26)
InChIKeyKKFGYZZTWVSUAV-UHFFFAOYSA-N
XLogP3.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide (CID 24817980) is N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCC2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide?
The InChIKey is KKFGYZZTWVSUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-7-6-8-17(13-16)22-20(25)14-27-15-21(26)23-18-9-2-3-10-19(18)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide?
N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide has a molecular weight of 383.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]sulfanylacetamide is sourced from PubChem (CID 24817980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).