2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H32N6O3S — CID 20893404

IUPAC2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)sc2n1
InChIInChI=1S/C25H32N6O3S/c1-3-5-19-16-22(32)31-24(26-19)35-25(27-31)30-10-8-18(9-11-30)23(33)29-14-12-28(13-15-29)20-6-4-7-21(17-20)34-2/h4,6-7,16-18H,3,5,8-15H2,1-2H3
InChIKeyBPMWEJJWZPQXKW-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.68
Rot. Bonds6

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

2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893404) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893404
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)sc2n1
InChIInChI=1S/C25H32N6O3S/c1-3-5-19-16-22(32)31-24(26-19)35-25(27-31)30-10-8-18(9-11-30)23(33)29-14-12-28(13-15-29)20-6-4-7-21(17-20)34-2/h4,6-7,16-18H,3,5,8-15H2,1-2H3
InChIKeyBPMWEJJWZPQXKW-UHFFFAOYSA-N
XLogP2.68
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-Diethoxyphenyl)-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 3236007
2-{4-[4-(4-Methoxyphenyl)piperazine-1-carbonyl]piperidin-1-YL}-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20893416
N-(3-Methoxyphenyl)-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 20892941
1-Ethyl-3-{4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-YL}-1,2-dihydroquinoxalin-2-one
CID 30442630
N-(3-Methoxyphenyl)-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-3-carboxamide
CID 20892996
N-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-{5-oxo-7-propyl-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-4-carboxamide
CID 20893357
6-[4-(3-Methoxyphenyl)piperazine-1-carbonyl]-2-(morpholin-4-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20942741
6-[4-(3-Methoxyphenyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-YL)-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20942825
N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 122176294
1-[4-[1-(3-Methoxyphenyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11667357
3-[2-[4-(3-Methoxyphenyl)piperazin-1-yl]ethyl]-2,8-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 12414834
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893404) is 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(c5cccc(OC)c5)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BPMWEJJWZPQXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-5-19-16-22(32)31-24(26-19)35-25(27-31)30-10-8-18(9-11-30)23(33)29-14-12-28(13-15-29)20-6-4-7-21(17-20)34-2/h4,6-7,16-18H,3,5,8-15H2,1-2H3.
What are the key properties of 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 496.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).