methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate

C25H25N3O4S — CID 55732163

IUPACmethyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16-5-11-19(12-6-16)28-22(29)14-20(23(28)21-4-3-13-33-21)24(30)26-15-17-7-9-18(10-8-17)27-25(31)32-2/h3-13,20,23H,14-15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNKJABZNGVCUCFC-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.65
Rot. Bonds6

About methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 55732163) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID55732163
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namemethyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1
InChIInChI=1S/C25H25N3O4S/c1-16-5-11-19(12-6-16)28-22(29)14-20(23(28)21-4-3-13-33-21)24(30)26-15-17-7-9-18(10-8-17)27-25(31)32-2/h3-13,20,23H,14-15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyNKJABZNGVCUCFC-UHFFFAOYSA-N
XLogP4.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

(2S,3S)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 2557865
1-(4-methylphenyl)-5-oxo-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86974222
N-(furan-2-ylmethyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 42905931
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55613841
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 47023701
1-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 86892074
(2S,3S)-1-(4-methylphenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 40918758
(2R,3S)-1-(4-methylphenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 30483407
N-(4-carbamoyl-3-methylphenyl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 56516973
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
(2S,3R)-1-(4-methylphenyl)-5-oxo-N-(1,3-thiazol-2-yl)-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 9117303
(2S,3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 26908261

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate (CID 55732163) is methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)cc1.
What is the InChIKey of methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is NKJABZNGVCUCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16-5-11-19(12-6-16)28-22(29)14-20(23(28)21-4-3-13-33-21)24(30)26-15-17-7-9-18(10-8-17)27-25(31)32-2/h3-13,20,23H,14-15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 463.56 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55732163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).