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

C25H32N6O3S — CID 20893416

IUPAC2-[4-[4-(4-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(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIInChI=1S/C25H32N6O3S/c1-3-4-19-17-22(32)31-24(26-19)35-25(27-31)30-11-9-18(10-12-30)23(33)29-15-13-28(14-16-29)20-5-7-21(34-2)8-6-20/h5-8,17-18H,3-4,9-16H2,1-2H3
InChIKeyPQTPEZKGPIXWSP-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.68
Rot. Bonds6

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

2-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893416) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[4-[4-(4-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-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893416
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name2-[4-[4-(4-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(c5ccc(OC)cc5)CC4)CC3)sc2n1
InChIInChI=1S/C25H32N6O3S/c1-3-4-19-17-22(32)31-24(26-19)35-25(27-31)30-11-9-18(10-12-30)23(33)29-15-13-28(14-16-29)20-5-7-21(34-2)8-6-20/h5-8,17-18H,3-4,9-16H2,1-2H3
InChIKeyPQTPEZKGPIXWSP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-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-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893416) is 2-[4-[4-(4-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-(4-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-(4-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(c5ccc(OC)cc5)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PQTPEZKGPIXWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-3-4-19-17-22(32)31-24(26-19)35-25(27-31)30-11-9-18(10-12-30)23(33)29-15-13-28(14-16-29)20-5-7-21(34-2)8-6-20/h5-8,17-18H,3-4,9-16H2,1-2H3.
What are the key properties of 2-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-[4-(4-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-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).