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

C19H27N5O2S — CID 20892936

IUPAC2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)N4CC(C)CC(C)C4)CC3)sc2n1
InChIInChI=1S/C19H27N5O2S/c1-12-8-13(2)11-23(10-12)17(26)15-4-6-22(7-5-15)19-21-24-16(25)9-14(3)20-18(24)27-19/h9,12-13,15H,4-8,10-11H2,1-3H3
InChIKeyVOCXNTGEJNKLMX-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.18
Rot. Bonds2

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

2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20892936) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20892936
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)N4CC(C)CC(C)C4)CC3)sc2n1
InChIInChI=1S/C19H27N5O2S/c1-12-8-13(2)11-23(10-12)17(26)15-4-6-22(7-5-15)19-21-24-16(25)9-14(3)20-18(24)27-19/h9,12-13,15H,4-8,10-11H2,1-3H3
InChIKeyVOCXNTGEJNKLMX-UHFFFAOYSA-N
XLogP2.18
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20892936) is 2-[4-(3,5-dimethylpiperidine-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-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCC(C(=O)N4CC(C)CC(C)C4)CC3)sc2n1.
What is the InChIKey of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VOCXNTGEJNKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12-8-13(2)11-23(10-12)17(26)15-4-6-22(7-5-15)19-21-24-16(25)9-14(3)20-18(24)27-19/h9,12-13,15H,4-8,10-11H2,1-3H3.
What are the key properties of 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 389.53 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20892936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).