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

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

N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893047) has the molecular formula C22H34N6O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name	N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID	20893047
Molecular Formula	C22H34N6O2S
Molecular Weight	446.62 g/mol
Exact Mass	446.25
IUPAC Name	N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILES	CCC1CCCCN1CCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChI	InChI=1S/C22H34N6O2S/c1-3-18-9-4-5-11-26(18)13-7-10-23-20(30)17-8-6-12-27(15-17)22-25-28-19(29)14-16(2)24-21(28)31-22/h14,17-18H,3-13,15H2,1-2H3,(H,23,30)
InChIKey	PJAUSWBDJMXFKM-UHFFFAOYSA-N
XLogP	2.45
TPSA	82.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-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-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893047) is N-[3-(2-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCC1CCCCN1CCCNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.

What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?

The InChIKey is PJAUSWBDJMXFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2S/c1-3-18-9-4-5-11-26(18)13-7-10-23-20(30)17-8-6-12-27(15-17)22-25-28-19(29)14-16(2)24-21(28)31-22/h14,17-18H,3-13,15H2,1-2H3,(H,23,30).

What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?

N-[3-(2-ethylpiperidin-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, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethylpiperidin-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 20893047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).