N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide

C29H32N4O3S — CID 18448004

IUPACN-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3ccc(-c4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C29H32N4O3S/c1-31(28(35)20-32-15-5-6-16-32)23-9-11-24(12-10-23)33-19-21(17-27(33)34)18-30-29(36)26-14-13-25(37-26)22-7-3-2-4-8-22/h2-4,7-14,21H,5-6,15-20H2,1H3,(H,30,36)
InChIKeyLAJGHTUSGYENLU-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.26
Rot. Bonds8

About N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide

N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide (PubChem CID 18448004) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide
PubChem CID18448004
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC NameN-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3ccc(-c4ccccc4)s3)CC2=O)cc1
InChIInChI=1S/C29H32N4O3S/c1-31(28(35)20-32-15-5-6-16-32)23-9-11-24(12-10-23)33-19-21(17-27(33)34)18-30-29(36)26-14-13-25(37-26)22-7-3-2-4-8-22/h2-4,7-14,21H,5-6,15-20H2,1H3,(H,30,36)
InChIKeyLAJGHTUSGYENLU-UHFFFAOYSA-N
XLogP4.26
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 18447641
2-amino-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]quinoline-7-carboxamide
CID 18447621
6-chloro-N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-2,7a-dihydro-1H-indole-2-carboxamide
CID 18447776
5-chloro-N-[[(3S)-5-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 70307360
5-chloro-N-[[5-oxo-1-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 18447610
4-methyl-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918211
2-(dimethylcarbamoylamino)-N-[[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 125162032
methyl 2-[(5-oxo-1-phenylpyrrolidin-3-yl)methylcarbamoyl]benzoate
CID 16918311
2-methylsulfanyl-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918317
3-methyl-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 40876165
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-2-propylpentanamide
CID 16918191
N-[[5-oxo-1-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 18448030

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide (CID 18448004) is N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide is CN(C(=O)CN1CCCC1)c1ccc(N2CC(CNC(=O)c3ccc(-c4ccccc4)s3)CC2=O)cc1.
What is the InChIKey of N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide?
The InChIKey is LAJGHTUSGYENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-31(28(35)20-32-15-5-6-16-32)23-9-11-24(12-10-23)33-19-21(17-27(33)34)18-30-29(36)26-14-13-25(37-26)22-7-3-2-4-8-22/h2-4,7-14,21H,5-6,15-20H2,1H3,(H,30,36).
What are the key properties of N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide?
N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide has a molecular weight of 516.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-5-oxopyrrolidin-3-yl]methyl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 18448004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).