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

C20H29N5O2S — CID 20893405

IUPAC2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCC(C)CC4)CC3)sc2n1
InChIInChI=1S/C20H29N5O2S/c1-3-4-16-13-17(26)25-19(21-16)28-20(22-25)24-11-7-15(8-12-24)18(27)23-9-5-14(2)6-10-23/h13-15H,3-12H2,1-2H3
InChIKeyZHMMHLGAJPKCNF-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.58
Rot. Bonds4

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

2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893405) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893405
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCC(C)CC4)CC3)sc2n1
InChIInChI=1S/C20H29N5O2S/c1-3-4-16-13-17(26)25-19(21-16)28-20(22-25)24-11-7-15(8-12-24)18(27)23-9-5-14(2)6-10-23/h13-15H,3-12H2,1-2H3
InChIKeyZHMMHLGAJPKCNF-UHFFFAOYSA-N
XLogP2.58
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893405) is 2-[4-(4-methylpiperidine-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-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCC(C)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZHMMHLGAJPKCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-4-16-13-17(26)25-19(21-16)28-20(22-25)24-11-7-15(8-12-24)18(27)23-9-5-14(2)6-10-23/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 403.55 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).