N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide

C25H27N3O4S — CID 41187714

IUPACN-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C25H27N3O4S/c1-31-21-15-19(27-25(30)17-8-4-3-5-9-17)22(32-2)14-18(21)26-24(29)16-28-12-6-10-20(28)23-11-7-13-33-23/h3-5,7-9,11,13-15,20H,6,10,12,16H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyNGDDMZLJONXUDM-FQEVSTJZSA-N
MW465.58 g/mol
LogP4.79
Rot. Bonds8

About N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide

N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide (PubChem CID 41187714) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide
PubChem CID41187714
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCC[C@H]1c1cccs1
InChIInChI=1S/C25H27N3O4S/c1-31-21-15-19(27-25(30)17-8-4-3-5-9-17)22(32-2)14-18(21)26-24(29)16-28-12-6-10-20(28)23-11-7-13-33-23/h3-5,7-9,11,13-15,20H,6,10,12,16H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1
InChIKeyNGDDMZLJONXUDM-FQEVSTJZSA-N
XLogP4.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17436135
N-(2,4-dimethoxyphenyl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17415661
N-(2,4-dimethoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446731
N-(2-methoxy-5-methylphenyl)-2-[[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]amino]acetamide
CID 17455731
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511
3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide
CID 17479380
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
N-[2,5-dimethoxy-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]phenyl]benzamide
CID 9374401
N-(2-bromo-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446623
N-cyclopentyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 9166376
N-(4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446431

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide?
The IUPAC name of N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide (CID 41187714) is N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide is COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCC[C@H]1c1cccs1.
What is the InChIKey of N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide?
The InChIKey is NGDDMZLJONXUDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-31-21-15-19(27-25(30)17-8-4-3-5-9-17)22(32-2)14-18(21)26-24(29)16-28-12-6-10-20(28)23-11-7-13-33-23/h3-5,7-9,11,13-15,20H,6,10,12,16H2,1-2H3,(H,26,29)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide?
N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 41187714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).