7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H26N6O2S — CID 3244304

IUPAC7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1
InChIInChI=1S/C22H26N6O2S/c1-16-14-19(29)28-21(23-16)31-22(24-28)27-9-5-6-17(15-27)20(30)26-12-10-25(11-13-26)18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3
InChIKeyNKWSLTGSCNIGDG-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.02
Rot. Bonds3

About 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 3244304) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID3244304
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1
InChIInChI=1S/C22H26N6O2S/c1-16-14-19(29)28-21(23-16)31-22(24-28)27-9-5-6-17(15-27)20(30)26-12-10-25(11-13-26)18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3
InChIKeyNKWSLTGSCNIGDG-UHFFFAOYSA-N
XLogP2.02
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 3244304) is 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(c5ccccc5)CC4)C3)sc2n1.
What is the InChIKey of 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NKWSLTGSCNIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-16-14-19(29)28-21(23-16)31-22(24-28)27-9-5-6-17(15-27)20(30)26-12-10-25(11-13-26)18-7-3-2-4-8-18/h2-4,7-8,14,17H,5-6,9-13,15H2,1H3.
What are the key properties of 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 438.56 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 3244304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).