2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide

C24H30N4O2S — CID 53323507

IUPAC2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
SMILESO=C(CN1CCCC1)Nc1ccc(Sc2ccc(NC(=O)CN3CCCC3)cc2)cc1
InChIInChI=1S/C24H30N4O2S/c29-23(17-27-13-1-2-14-27)25-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)26-24(30)18-28-15-3-4-16-28/h5-12H,1-4,13-18H2,(H,25,29)(H,26,30)
InChIKeyBOTBWXNTJJKURB-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.91
Rot. Bonds8

About 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide

2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide (PubChem CID 53323507) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
PubChem CID53323507
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide
SMILESO=C(CN1CCCC1)Nc1ccc(Sc2ccc(NC(=O)CN3CCCC3)cc2)cc1
InChIInChI=1S/C24H30N4O2S/c29-23(17-27-13-1-2-14-27)25-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)26-24(30)18-28-15-3-4-16-28/h5-12H,1-4,13-18H2,(H,25,29)(H,26,30)
InChIKeyBOTBWXNTJJKURB-UHFFFAOYSA-N
XLogP3.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylsulfanylanilino)phenyl]-2-piperidin-1-ylacetamide
CID 169412134
2,2-dimethyl-N-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]propanamide
CID 858395
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 17477048
N-[4-(4-bromophenyl)sulfanylphenyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetamide
CID 17426326
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54814594
N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 120704274
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
3-methyl-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]butanamide
CID 54815187
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide?
The IUPAC name of 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide (CID 53323507) is 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide is O=C(CN1CCCC1)Nc1ccc(Sc2ccc(NC(=O)CN3CCCC3)cc2)cc1.
What is the InChIKey of 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide?
The InChIKey is BOTBWXNTJJKURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c29-23(17-27-13-1-2-14-27)25-19-5-9-21(10-6-19)31-22-11-7-20(8-12-22)26-24(30)18-28-15-3-4-16-28/h5-12H,1-4,13-18H2,(H,25,29)(H,26,30).
What are the key properties of 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide?
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide has a molecular weight of 438.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 53323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).