N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide

C21H25N3O4S — CID 55341802

IUPACN'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)C2CCCN2C(=O)c2cccs2)c1C
InChIInChI=1S/C21H25N3O4S/c1-13-7-4-9-17(14(13)2)28-15(3)19(25)22-23-20(26)16-8-5-11-24(16)21(27)18-10-6-12-29-18/h4,6-7,9-10,12,15-16H,5,8,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMLSXNUIDIOFBGJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.58
Rot. Bonds5

About N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide

N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide (PubChem CID 55341802) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
PubChem CID55341802
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)C2CCCN2C(=O)c2cccs2)c1C
InChIInChI=1S/C21H25N3O4S/c1-13-7-4-9-17(14(13)2)28-15(3)19(25)22-23-20(26)16-8-5-11-24(16)21(27)18-10-6-12-29-18/h4,6-7,9-10,12,15-16H,5,8,11H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyMLSXNUIDIOFBGJ-UHFFFAOYSA-N
XLogP2.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 78844754
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-methylcyclopropane-1-carbohydrazide
CID 51155331
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 9425375
(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 39049673
N'-[2-(2-methylphenoxy)propanoyl]thiophene-2-carbohydrazide
CID 4931633
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
(2R)-N-(3-fluoro-2-methylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 126004910
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
(2S)-N-(3,4-dimethylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 1203465

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide (CID 55341802) is N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide is Cc1cccc(OC(C)C(=O)NNC(=O)C2CCCN2C(=O)c2cccs2)c1C.
What is the InChIKey of N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
The InChIKey is MLSXNUIDIOFBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-7-4-9-17(14(13)2)28-15(3)19(25)22-23-20(26)16-8-5-11-24(16)21(27)18-10-6-12-29-18/h4,6-7,9-10,12,15-16H,5,8,11H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide?
N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide has a molecular weight of 415.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 55341802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).