3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

C25H25N3O3S — CID 110088215

IUPAC3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C25H25N3O3S/c1-27-11-12-28(24(30)19-15-18-4-2-5-20(18)26-23(19)29)21(25(27)31)14-16-7-9-17(10-8-16)22-6-3-13-32-22/h3,6-10,13,15,21H,2,4-5,11-12,14H2,1H3,(H,26,29)
InChIKeyHFHITRGNCTUXPV-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.12
Rot. Bonds4

About 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one

3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 110088215) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID110088215
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
SMILESCN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccc(-c3cccs3)cc2)C1=O
InChIInChI=1S/C25H25N3O3S/c1-27-11-12-28(24(30)19-15-18-4-2-5-20(18)26-23(19)29)21(25(27)31)14-16-7-9-17(10-8-16)22-6-3-13-32-22/h3,6-10,13,15,21H,2,4-5,11-12,14H2,1H3,(H,26,29)
InChIKeyHFHITRGNCTUXPV-UHFFFAOYSA-N
XLogP3.12
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one (CID 110088215) is 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is CN1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)C(Cc2ccc(-c3cccs3)cc2)C1=O.
What is the InChIKey of 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is HFHITRGNCTUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-27-11-12-28(24(30)19-15-18-4-2-5-20(18)26-23(19)29)21(25(27)31)14-16-7-9-17(10-8-16)22-6-3-13-32-22/h3,6-10,13,15,21H,2,4-5,11-12,14H2,1H3,(H,26,29).
What are the key properties of 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one?
3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 447.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-oxo-2-[(4-thiophen-2-ylphenyl)methyl]piperazine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 110088215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).