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

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3240049) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name	N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID	3240049
Molecular Formula	C20H27N5O2S
Molecular Weight	401.54 g/mol
Exact Mass	401.19
IUPAC Name	N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILES	Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCC4=CCCCC4)C3)sc2n1
InChI	InChI=1S/C20H27N5O2S/c1-14-12-17(26)25-19(22-14)28-20(23-25)24-11-5-8-16(13-24)18(27)21-10-9-15-6-3-2-4-7-15/h6,12,16H,2-5,7-11,13H2,1H3,(H,21,27)
InChIKey	QKWAOMKPHMNYNC-UHFFFAOYSA-N
XLogP	2.68
TPSA	79.60 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	2.68
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-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3240049) is N-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-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)NCCC4=CCCCC4)C3)sc2n1.

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

The InChIKey is QKWAOMKPHMNYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-12-17(26)25-19(22-14)28-20(23-25)24-11-5-8-16(13-24)18(27)21-10-9-15-6-3-2-4-7-15/h6,12,16H,2-5,7-11,13H2,1H3,(H,21,27).

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.68, 5 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-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3240049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).