6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H24N6O3S — CID 20942825

IUPAC6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(N2CCN(C(=O)c3cnc4sc(N5CCCC5)nn4c3=O)CC2)c1
InChIInChI=1S/C21H24N6O3S/c1-30-16-6-4-5-15(13-16)24-9-11-25(12-10-24)18(28)17-14-22-20-27(19(17)29)23-21(31-20)26-7-2-3-8-26/h4-6,13-14H,2-3,7-12H2,1H3
InChIKeyGLMVKKPVSIJJAA-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.72
Rot. Bonds4

About 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20942825) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20942825
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cccc(N2CCN(C(=O)c3cnc4sc(N5CCCC5)nn4c3=O)CC2)c1
InChIInChI=1S/C21H24N6O3S/c1-30-16-6-4-5-15(13-16)24-9-11-25(12-10-24)18(28)17-14-22-20-27(19(17)29)23-21(31-20)26-7-2-3-8-26/h4-6,13-14H,2-3,7-12H2,1H3
InChIKeyGLMVKKPVSIJJAA-UHFFFAOYSA-N
XLogP1.72
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20942825) is 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1cccc(N2CCN(C(=O)c3cnc4sc(N5CCCC5)nn4c3=O)CC2)c1.
What is the InChIKey of 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GLMVKKPVSIJJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-30-16-6-4-5-15(13-16)24-9-11-25(12-10-24)18(28)17-14-22-20-27(19(17)29)23-21(31-20)26-7-2-3-8-26/h4-6,13-14H,2-3,7-12H2,1H3.
What are the key properties of 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 440.53 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20942825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).