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

C24H36N6O2S — CID 20893408

IUPAC2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2n1
InChIInChI=1S/C24H36N6O2S/c1-2-6-19-17-21(31)30-23(25-19)33-24(26-30)29-11-9-18(10-12-29)22(32)28-15-13-27(14-16-28)20-7-4-3-5-8-20/h17-18,20H,2-16H2,1H3
InChIKeyDOKAJOCMXCCILZ-UHFFFAOYSA-N
MW472.66 g/mol
LogP2.80
Rot. Bonds5

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

2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893408) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893408
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Name2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2n1
InChIInChI=1S/C24H36N6O2S/c1-2-6-19-17-21(31)30-23(25-19)33-24(26-30)29-11-9-18(10-12-29)22(32)28-15-13-27(14-16-28)20-7-4-3-5-8-20/h17-18,20H,2-16H2,1H3
InChIKeyDOKAJOCMXCCILZ-UHFFFAOYSA-N
XLogP2.80
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893408) is 2-[4-(4-cyclohexylpiperazine-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-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(4-cyclohexylpiperazine-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(C5CCCCC5)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DOKAJOCMXCCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2S/c1-2-6-19-17-21(31)30-23(25-19)33-24(26-30)29-11-9-18(10-12-29)22(32)28-15-13-27(14-16-28)20-7-4-3-5-8-20/h17-18,20H,2-16H2,1H3.
What are the key properties of 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 472.66 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).