1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone

C25H31ClN2O3S — CID 124949193

IUPAC1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCCCC1
InChIInChI=1S/C25H31ClN2O3S/c26-20-7-9-21(10-8-20)31-19-25(17-24(30)27-12-2-1-3-13-27)11-5-14-28(18-25)23(29)16-22-6-4-15-32-22/h4,6-10,15H,1-3,5,11-14,16-19H2/t25-/m0/s1
InChIKeyCSFAWBJJFQDZGF-VWLOTQADSA-N
MW475.05 g/mol
LogP5.03
Rot. Bonds7

About 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 124949193) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID124949193
Molecular FormulaC25H31ClN2O3S
Molecular Weight475.05 g/mol
Exact Mass474.17
IUPAC Name1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCCCC1
InChIInChI=1S/C25H31ClN2O3S/c26-20-7-9-21(10-8-20)31-19-25(17-24(30)27-12-2-1-3-13-27)11-5-14-28(18-25)23(29)16-22-6-4-15-32-22/h4,6-10,15H,1-3,5,11-14,16-19H2/t25-/m0/s1
InChIKeyCSFAWBJJFQDZGF-VWLOTQADSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.05
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 124949193) is 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2cccs2)C1)N1CCCCC1.
What is the InChIKey of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is CSFAWBJJFQDZGF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31ClN2O3S/c26-20-7-9-21(10-8-20)31-19-25(17-24(30)27-12-2-1-3-13-27)11-5-14-28(18-25)23(29)16-22-6-4-15-32-22/h4,6-10,15H,1-3,5,11-14,16-19H2/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 475.05 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 124949193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).