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

C21H26Cl2N2OS — CID 68529938

IUPAC(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)[C@H](CN2CCCCC2)C[C@@H]1c1ccc(-c2ccccc2Cl)s1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/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;1H/t15-,18+;/m0./s1
InChIKeyUZZKARQBYCJCFZ-QVNYQEOOSA-N
MW425.43 g/mol
LogP5.50
Rot. Bonds4

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

(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride (PubChem CID 68529938) has the molecular formula C21H26Cl2N2OS and a molecular weight of 425.43 g/mol. Its IUPAC name is (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
PubChem CID68529938
Molecular FormulaC21H26Cl2N2OS
Molecular Weight425.43 g/mol
Exact Mass424.11
IUPAC Name(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)[C@H](CN2CCCCC2)C[C@@H]1c1ccc(-c2ccccc2Cl)s1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/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;1H/t15-,18+;/m0./s1
InChIKeyUZZKARQBYCJCFZ-QVNYQEOOSA-N
XLogP5.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride (CID 68529938) is (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride is CN1C(=O)[C@H](CN2CCCCC2)C[C@@H]1c1ccc(-c2ccccc2Cl)s1.Cl.
What is the InChIKey of (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is UZZKARQBYCJCFZ-QVNYQEOOSA-N. The full InChI is InChI=1S/C21H25ClN2OS.ClH/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;1H/t15-,18+;/m0./s1.
What are the key properties of (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 425.43 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 68529938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).