3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide

C23H29N3O2S — CID 3444820

IUPAC3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1
InChIInChI=1S/C23H29N3O2S/c1-4-26-13-5-6-19(26)15-24-23(28)18-9-12-22(21(14-18)25-17(3)27)29-20-10-7-16(2)8-11-20/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyRNGNAUSXKRUDAO-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.32
Rot. Bonds7

About 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide

3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide (PubChem CID 3444820) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
PubChem CID3444820
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1
InChIInChI=1S/C23H29N3O2S/c1-4-26-13-5-6-19(26)15-24-23(28)18-9-12-22(21(14-18)25-17(3)27)29-20-10-7-16(2)8-11-20/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyRNGNAUSXKRUDAO-UHFFFAOYSA-N
XLogP4.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(oxolan-2-ylmethyl)benzamide
CID 4304118
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 129065030
3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
N-[2-(4-methylphenyl)sulfanyl-5-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4256449
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
3-amino-4-(dimethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 61089853
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107021319

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide (CID 3444820) is 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1.
What is the InChIKey of 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is RNGNAUSXKRUDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-26-13-5-6-19(26)15-24-23(28)18-9-12-22(21(14-18)25-17(3)27)29-20-10-7-16(2)8-11-20/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide?
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 411.57 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 3444820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).