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

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893365) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name	N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID	20893365
Molecular Formula	C22H31N5O2S
Molecular Weight	429.59 g/mol
Exact Mass	429.22
IUPAC Name	N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILES	CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)sc2n1
InChI	InChI=1S/C22H31N5O2S/c1-2-6-18-15-19(28)27-21(24-18)30-22(25-27)26-13-10-17(11-14-26)20(29)23-12-9-16-7-4-3-5-8-16/h7,15,17H,2-6,8-14H2,1H3,(H,23,29)
InChIKey	BLERSLDFJYNKLJ-UHFFFAOYSA-N
XLogP	3.33
TPSA	79.60 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893365) is N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCC4=CCCCC4)CC3)sc2n1.

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

The InChIKey is BLERSLDFJYNKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-2-6-18-15-19(28)27-21(24-18)30-22(25-27)26-13-10-17(11-14-26)20(29)23-12-9-16-7-4-3-5-8-16/h7,15,17H,2-6,8-14H2,1H3,(H,23,29).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).