1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone

C22H25N3OS2 — CID 3221486

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1
InChIInChI=1S/C22H25N3OS2/c1-15-10-16(2)13-25(12-15)21(26)14-28-22-18-7-3-4-8-19(18)23-20(24-22)11-17-6-5-9-27-17/h3-9,15-16H,10-14H2,1-2H3
InChIKeySGORSFNEAJAJHL-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.88
Rot. Bonds5

About 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 3221486) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone
PubChem CID3221486
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1
InChIInChI=1S/C22H25N3OS2/c1-15-10-16(2)13-25(12-15)21(26)14-28-22-18-7-3-4-8-19(18)23-20(24-22)11-17-6-5-9-27-17/h3-9,15-16H,10-14H2,1-2H3
InChIKeySGORSFNEAJAJHL-UHFFFAOYSA-N
XLogP4.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone (CID 3221486) is 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone is CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is SGORSFNEAJAJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-15-10-16(2)13-25(12-15)21(26)14-28-22-18-7-3-4-8-19(18)23-20(24-22)11-17-6-5-9-27-17/h3-9,15-16H,10-14H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 411.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 3221486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).