(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C21H25ClN2OS — CID 44565211

IUPAC(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C21H25ClN2OS/c1-23-18(13-15(21(23)25)14-24-11-5-2-6-12-24)20-10-9-19(26-20)16-7-3-4-8-17(16)22/h3-4,7-10,15,18H,2,5-6,11-14H2,1H3/t15-,18+/m1/s1
InChIKeyDRFXZEZXYSHHAQ-QAPCUYQASA-N
MW388.96 g/mol
LogP5.07
Rot. Bonds4

About (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565211) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565211
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)s1
InChIInChI=1S/C21H25ClN2OS/c1-23-18(13-15(21(23)25)14-24-11-5-2-6-12-24)20-10-9-19(26-20)16-7-3-4-8-17(16)22/h3-4,7-10,15,18H,2,5-6,11-14H2,1H3/t15-,18+/m1/s1
InChIKeyDRFXZEZXYSHHAQ-QAPCUYQASA-N
XLogP5.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565211) is (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(-c2ccccc2Cl)s1.
What is the InChIKey of (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is DRFXZEZXYSHHAQ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-23-18(13-15(21(23)25)14-24-11-5-2-6-12-24)20-10-9-19(26-20)16-7-3-4-8-17(16)22/h3-4,7-10,15,18H,2,5-6,11-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 388.96 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).