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

C23H28N6O2S — CID 3240043

IUPAC2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1
InChIInChI=1S/C23H28N6O2S/c1-17-15-20(30)29-22(24-17)32-23(25-29)28-9-7-19(8-10-28)21(31)27-13-11-26(12-14-27)16-18-5-3-2-4-6-18/h2-6,15,19H,7-14,16H2,1H3
InChIKeyUZPJBFFPPHBKJQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.02
Rot. Bonds4

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

2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 3240043) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID3240043
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1
InChIInChI=1S/C23H28N6O2S/c1-17-15-20(30)29-22(24-17)32-23(25-29)28-9-7-19(8-10-28)21(31)27-13-11-26(12-14-27)16-18-5-3-2-4-6-18/h2-6,15,19H,7-14,16H2,1H3
InChIKeyUZPJBFFPPHBKJQ-UHFFFAOYSA-N
XLogP2.02
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 3240043) is 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UZPJBFFPPHBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-17-15-20(30)29-22(24-17)32-23(25-29)28-9-7-19(8-10-28)21(31)27-13-11-26(12-14-27)16-18-5-3-2-4-6-18/h2-6,15,19H,7-14,16H2,1H3.
What are the key properties of 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 452.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 3240043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).