2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone

C20H26N4OS — CID 171994690

IUPAC2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nnc(N2CCC(CC(=O)N3CCSCC3)CC2)c2ccccc12
InChIInChI=1S/C20H26N4OS/c1-15-17-4-2-3-5-18(17)20(22-21-15)24-8-6-16(7-9-24)14-19(25)23-10-12-26-13-11-23/h2-5,16H,6-14H2,1H3
InChIKeyPRIUIQGINZVXEF-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.12
Rot. Bonds3

About 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone

2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 171994690) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
PubChem CID171994690
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nnc(N2CCC(CC(=O)N3CCSCC3)CC2)c2ccccc12
InChIInChI=1S/C20H26N4OS/c1-15-17-4-2-3-5-18(17)20(22-21-15)24-8-6-16(7-9-24)14-19(25)23-10-12-26-13-11-23/h2-5,16H,6-14H2,1H3
InChIKeyPRIUIQGINZVXEF-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone (CID 171994690) is 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone is Cc1nnc(N2CCC(CC(=O)N3CCSCC3)CC2)c2ccccc12.
What is the InChIKey of 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is PRIUIQGINZVXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-15-17-4-2-3-5-18(17)20(22-21-15)24-8-6-16(7-9-24)14-19(25)23-10-12-26-13-11-23/h2-5,16H,6-14H2,1H3.
What are the key properties of 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone?
2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 370.52 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphthalazin-1-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 171994690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).