(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide

C22H26N2O3S — CID 51895445

IUPAC(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCC3(c4cccs4)CCOCC3)CC2=O)cc1
InChIInChI=1S/C22H26N2O3S/c1-16-4-6-18(7-5-16)24-14-17(13-20(24)25)21(26)23-15-22(8-10-27-11-9-22)19-3-2-12-28-19/h2-7,12,17H,8-11,13-15H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyRVOGKVJCCDOOJI-QGZVFWFLSA-N
MW398.53 g/mol
LogP3.27
Rot. Bonds5

About (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 51895445) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID51895445
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@H](C(=O)NCC3(c4cccs4)CCOCC3)CC2=O)cc1
InChIInChI=1S/C22H26N2O3S/c1-16-4-6-18(7-5-16)24-14-17(13-20(24)25)21(26)23-15-22(8-10-27-11-9-22)19-3-2-12-28-19/h2-7,12,17H,8-11,13-15H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyRVOGKVJCCDOOJI-QGZVFWFLSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895433
4-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541807
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541559
(3S)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124753007
4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542007
(3S)-N-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30595729
1-(4-methylphenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154055
(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
(3S)-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97070411
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55609929
1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46384839
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide (CID 51895445) is (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@H](C(=O)NCC3(c4cccs4)CCOCC3)CC2=O)cc1.
What is the InChIKey of (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is RVOGKVJCCDOOJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-4-6-18(7-5-16)24-14-17(13-20(24)25)21(26)23-15-22(8-10-27-11-9-22)19-3-2-12-28-19/h2-7,12,17H,8-11,13-15H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51895445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).