1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide

C21H28N4O2S — CID 21341644

IUPAC1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESCNCCSNC1CC(C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C)C1
InChIInChI=1S/C21H28N4O2S/c1-22-12-13-28-24-17-14-20(25(2)15-17)21(26)23-16-8-10-19(11-9-16)27-18-6-4-3-5-7-18/h3-11,17,20,22,24H,12-15H2,1-2H3,(H,23,26)
InChIKeyOEUISDQFIYPMTO-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.95
Rot. Bonds9

About 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide

1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 21341644) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID21341644
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESCNCCSNC1CC(C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C)C1
InChIInChI=1S/C21H28N4O2S/c1-22-12-13-28-24-17-14-20(25(2)15-17)21(26)23-16-8-10-19(11-9-16)27-18-6-4-3-5-7-18/h3-11,17,20,22,24H,12-15H2,1-2H3,(H,23,26)
InChIKeyOEUISDQFIYPMTO-UHFFFAOYSA-N
XLogP2.95
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 59895171
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
1-acetyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90511634
2-N-(4-methylphenyl)-1-N-(4-phenoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109141175
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
CID 50968700
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
1-methylsulfonyl-N-(4-phenoxyphenyl)azetidine-3-carboxamide
CID 90513134
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
1-cyclobutyl-3-(4-phenoxyphenyl)urea
CID 23959001

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide (CID 21341644) is 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide is CNCCSNC1CC(C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C)C1.
What is the InChIKey of 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is OEUISDQFIYPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-12-13-28-24-17-14-20(25(2)15-17)21(26)23-16-8-10-19(11-9-16)27-18-6-4-3-5-7-18/h3-11,17,20,22,24H,12-15H2,1-2H3,(H,23,26).
What are the key properties of 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide?
1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21341644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).