N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

C22H27N3O3S — CID 86880313

IUPACN-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCC3CN(C)CCO3)C2c2cccs2)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-5-7-16(8-6-15)25-20(26)12-18(21(25)19-4-3-11-29-19)22(27)23-13-17-14-24(2)9-10-28-17/h3-8,11,17-18,21H,9-10,12-14H2,1-2H3,(H,23,27)
InChIKeyZNDIVXHENAFBEB-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.60
Rot. Bonds5

About N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide

N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (PubChem CID 86880313) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
PubChem CID86880313
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(N2C(=O)CC(C(=O)NCC3CN(C)CCO3)C2c2cccs2)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-5-7-16(8-6-15)25-20(26)12-18(21(25)19-4-3-11-29-19)22(27)23-13-17-14-24(2)9-10-28-17/h3-8,11,17-18,21H,9-10,12-14H2,1-2H3,(H,23,27)
InChIKeyZNDIVXHENAFBEB-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide (CID 86880313) is N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is Cc1ccc(N2C(=O)CC(C(=O)NCC3CN(C)CCO3)C2c2cccs2)cc1.
What is the InChIKey of N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
The InChIKey is ZNDIVXHENAFBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-5-7-16(8-6-15)25-20(26)12-18(21(25)19-4-3-11-29-19)22(27)23-13-17-14-24(2)9-10-28-17/h3-8,11,17-18,21H,9-10,12-14H2,1-2H3,(H,23,27).
What are the key properties of N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide?
N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylmorpholin-2-yl)methyl]-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86880313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).