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

C22H32N6O2S — CID 20892988

IUPAC2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(C5CCCCC5)CC4)C3)sc2n1
InChIInChI=1S/C22H32N6O2S/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/h14,17-18H,2-13,15H2,1H3
InChIKeyKJIWUCMZKQKVPW-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.15
Rot. Bonds3

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

2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20892988) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20892988
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)N4CCN(C5CCCCC5)CC4)C3)sc2n1
InChIInChI=1S/C22H32N6O2S/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/h14,17-18H,2-13,15H2,1H3
InChIKeyKJIWUCMZKQKVPW-UHFFFAOYSA-N
XLogP2.15
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-{4-[(4-methylpiperazin-1-yl)carbonyl]piperidin-1-yl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 3241629
7-methyl-2-{3-[(4-methylpiperazin-1-yl)carbonyl]piperidin-1-yl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 3242405
7-Methyl-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 3245528
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893055
N-(4-methylcyclohexyl)-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893031
N-(2-methylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893034
N-[3-(2-Ethylpiperidino)propyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL)-3-piperidinecarboxamide
CID 20893047
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl}piperidine-3-carboxamide
CID 20893062
Ethyl 4-(1-{7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL}piperidine-3-carbonyl)piperazine-1-carboxylate
CID 46261627
2-[4-(3,5-Dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20892936
2-[4-(4-Ethylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20892937
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20892974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20892988) is 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[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 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is KJIWUCMZKQKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/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/h14,17-18H,2-13,15H2,1H3.
What are the key properties of 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 444.61 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20892988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).