3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide

C20H25N3O5S — CID 17479380

IUPAC3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CN2CCCC2c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O5S/c1-26-15-10-13(11-16(27-2)19(15)28-3)20(25)22-21-18(24)12-23-8-4-6-14(23)17-7-5-9-29-17/h5,7,9-11,14H,4,6,8,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGMEBJRQLOWNRPG-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.37
Rot. Bonds7

About 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide

3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide (PubChem CID 17479380) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide
PubChem CID17479380
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)CN2CCCC2c2cccs2)cc(OC)c1OC
InChIInChI=1S/C20H25N3O5S/c1-26-15-10-13(11-16(27-2)19(15)28-3)20(25)22-21-18(24)12-23-8-4-6-14(23)17-7-5-9-29-17/h5,7,9-11,14H,4,6,8,12H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyGMEBJRQLOWNRPG-UHFFFAOYSA-N
XLogP2.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,5-dimethoxy-4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]phenyl]benzamide
CID 41187714
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
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-[(4-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446683
N-(2-methoxy-5-methylphenyl)-2-[[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]amino]acetamide
CID 17455731
(4-thiophen-2-ylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 90522152
N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
CID 8854676
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446511
methyl 3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanoate
CID 94488312
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 134001147

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide?
The IUPAC name of 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide (CID 17479380) is 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide.
What is the SMILES notation for 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide?
The canonical SMILES for 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide is COc1cc(C(=O)NNC(=O)CN2CCCC2c2cccs2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide?
The InChIKey is GMEBJRQLOWNRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-26-15-10-13(11-16(27-2)19(15)28-3)20(25)22-21-18(24)12-23-8-4-6-14(23)17-7-5-9-29-17/h5,7,9-11,14H,4,6,8,12H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide?
3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide has a molecular weight of 419.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N'-[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]benzohydrazide is sourced from PubChem (CID 17479380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).