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

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

N-[3-[cyclohexyl(methyl)amino]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893061) has the molecular formula C22H34N6O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[3-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID	20893061
Molecular Formula	C22H34N6O2S
Molecular Weight	446.62 g/mol
Exact Mass	446.25
IUPAC Name	N-[3-[cyclohexyl(methyl)amino]propyl]-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)NCCCN(C)C4CCCCC4)C3)sc2n1
InChI	InChI=1S/C22H34N6O2S/c1-16-14-19(29)28-21(24-16)31-22(25-28)27-13-6-8-17(15-27)20(30)23-11-7-12-26(2)18-9-4-3-5-10-18/h14,17-18H,3-13,15H2,1-2H3,(H,23,30)
InChIKey	ICOPDRYRFLQATH-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-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893061) is N-[3-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]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)NCCCN(C)C4CCCCC4)C3)sc2n1.

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

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

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

N-[3-[cyclohexyl(methyl)amino]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-[cyclohexyl(methyl)amino]propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).