N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

C22H34N6O2S — CID 20893062

IUPACN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2n1
InChIInChI=1S/C22H34N6O2S/c1-15-13-19(29)28-21(24-15)31-22(25-28)26-11-5-9-18(14-26)20(30)23-10-6-12-27-16(2)7-4-8-17(27)3/h13,16-18H,4-12,14H2,1-3H3,(H,23,30)
InChIKeyHMJOXJDEDAECOD-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.45
Rot. Bonds6

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893062) has the molecular formula C22H34N6O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893062
Molecular FormulaC22H34N6O2S
Molecular Weight446.62 g/mol
Exact Mass446.25
IUPAC NameN-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2n1
InChIInChI=1S/C22H34N6O2S/c1-15-13-19(29)28-21(24-15)31-22(25-28)26-11-5-9-18(14-26)20(30)23-10-6-12-27-16(2)7-4-8-17(27)3/h13,16-18H,4-12,14H2,1-3H3,(H,23,30)
InChIKeyHMJOXJDEDAECOD-UHFFFAOYSA-N
XLogP2.45
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893062) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCCN4C(C)CCCC4C)C3)sc2n1.
What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is HMJOXJDEDAECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2S/c1-15-13-19(29)28-21(24-15)31-22(25-28)26-11-5-9-18(14-26)20(30)23-10-6-12-27-16(2)7-4-8-17(27)3/h13,16-18H,4-12,14H2,1-3H3,(H,23,30).
What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).