1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one

C21H28N6OS — CID 25059148

IUPAC1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one
SMILESCCc1nsc(N2CCC(N3CCC4(CC3)NC(=O)Nc3ccccc34)CC2)n1
InChIInChI=1S/C21H28N6OS/c1-2-18-23-20(29-25-18)27-11-7-15(8-12-27)26-13-9-21(10-14-26)16-5-3-4-6-17(16)22-19(28)24-21/h3-6,15H,2,7-14H2,1H3,(H2,22,24,28)
InChIKeyPHDAIAPHFXHOKT-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.20
Rot. Bonds3

About 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one

1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one (PubChem CID 25059148) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one
PubChem CID25059148
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one
SMILESCCc1nsc(N2CCC(N3CCC4(CC3)NC(=O)Nc3ccccc34)CC2)n1
InChIInChI=1S/C21H28N6OS/c1-2-18-23-20(29-25-18)27-11-7-15(8-12-27)26-13-9-21(10-14-26)16-5-3-4-6-17(16)22-19(28)24-21/h3-6,15H,2,7-14H2,1H3,(H2,22,24,28)
InChIKeyPHDAIAPHFXHOKT-UHFFFAOYSA-N
XLogP3.20
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one (CID 25059148) is 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one is CCc1nsc(N2CCC(N3CCC4(CC3)NC(=O)Nc3ccccc34)CC2)n1.
What is the InChIKey of 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one?
The InChIKey is PHDAIAPHFXHOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-2-18-23-20(29-25-18)27-11-7-15(8-12-27)26-13-9-21(10-14-26)16-5-3-4-6-17(16)22-19(28)24-21/h3-6,15H,2,7-14H2,1H3,(H2,22,24,28).
What are the key properties of 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one?
1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one has a molecular weight of 412.56 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]spiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one is sourced from PubChem (CID 25059148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).