1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one

C20H25N3O3S — CID 171359939

IUPAC1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one
SMILESCOc1ccc2sc(C(=O)N3CCC[C@H](N4CCNCC4=O)C3)c(C)c2c1
InChIInChI=1S/C20H25N3O3S/c1-13-16-10-15(26-2)5-6-17(16)27-19(13)20(25)22-8-3-4-14(12-22)23-9-7-21-11-18(23)24/h5-6,10,14,21H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeySBDZCQFGHSPGMX-AWEZNQCLSA-N
MW387.51 g/mol
LogP2.25
Rot. Bonds3

About 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one

1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one (PubChem CID 171359939) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one
PubChem CID171359939
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one
SMILESCOc1ccc2sc(C(=O)N3CCC[C@H](N4CCNCC4=O)C3)c(C)c2c1
InChIInChI=1S/C20H25N3O3S/c1-13-16-10-15(26-2)5-6-17(16)27-19(13)20(25)22-8-3-4-14(12-22)23-9-7-21-11-18(23)24/h5-6,10,14,21H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1
InChIKeySBDZCQFGHSPGMX-AWEZNQCLSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one?
The IUPAC name of 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one (CID 171359939) is 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one.
What is the SMILES notation for 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one?
The canonical SMILES for 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one is COc1ccc2sc(C(=O)N3CCC[C@H](N4CCNCC4=O)C3)c(C)c2c1.
What is the InChIKey of 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one?
The InChIKey is SBDZCQFGHSPGMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-16-10-15(26-2)5-6-17(16)27-19(13)20(25)22-8-3-4-14(12-22)23-9-7-21-11-18(23)24/h5-6,10,14,21H,3-4,7-9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one?
1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one has a molecular weight of 387.51 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]piperazin-2-one is sourced from PubChem (CID 171359939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).