4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone

C18H22N4OS — CID 1244298

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESC1CCC2=C(CC1)SC(=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4
InChIInChI=1S/C18H22N4OS/c23-17(16-13-14-5-2-1-3-6-15(14)24-16)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4,7-8,13H,1-3,5-6,9-12H2
InChIKeyBNQMBNZKOLHGNG-UHFFFAOYSA-N
MW342.50 g/mol
LogP3.40
Rot. Bonds2

About 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone

4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone (PubChem CID 1244298) has the molecular formula C18H22N4OS and a molecular weight of 342.50 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone
PubChem CID1244298
Molecular FormulaC18H22N4OS
Molecular Weight342.50 g/mol
Exact Mass342.15
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESC1CCC2=C(CC1)SC(=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4
InChIInChI=1S/C18H22N4OS/c23-17(16-13-14-5-2-1-3-6-15(14)24-16)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4,7-8,13H,1-3,5-6,9-12H2
InChIKeyBNQMBNZKOLHGNG-UHFFFAOYSA-N
XLogP3.40
TPSA77.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity435

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone?
The IUPAC name of 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone (CID 1244298) is (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone?
The canonical SMILES for 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone is C1CCC2=C(CC1)SC(=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4.
What is the InChIKey of 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone?
The InChIKey is BNQMBNZKOLHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c23-17(16-13-14-5-2-1-3-6-15(14)24-16)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h4,7-8,13H,1-3,5-6,9-12H2.
What are the key properties of 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone?
4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone has a molecular weight of 342.50 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8-Pentahydrocyclohepta[1,2-d]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone is sourced from PubChem (CID 1244298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).