(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C18H22N4OS — CID 1244298

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1
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
MW342.47 g/mol
LogP2.77
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 1244298) has the molecular formula C18H22N4OS and a molecular weight of 342.47 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 Name(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID1244298
Molecular FormulaC18H22N4OS
Molecular Weight342.47 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
SMILESO=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1
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
XLogP2.77
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (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-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCC2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
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-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 342.47 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 1244298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).