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

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893390) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name	N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID	20893390
Molecular Formula	C26H34N6O2S
Molecular Weight	494.67 g/mol
Exact Mass	494.25
IUPAC Name	N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-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)NCCCN4CCc5ccccc5C4)CC3)sc2n1
InChI	InChI=1S/C26H34N6O2S/c1-2-6-22-17-23(33)32-25(28-22)35-26(29-32)31-15-10-20(11-16-31)24(34)27-12-5-13-30-14-9-19-7-3-4-8-21(19)18-30/h3-4,7-8,17,20H,2,5-6,9-16,18H2,1H3,(H,27,34)
InChIKey	OYGVRBSPTZIXDQ-UHFFFAOYSA-N
XLogP	2.88
TPSA	82.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	2.88
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-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893390) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-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)NCCCN4CCc5ccccc5C4)CC3)sc2n1.

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

The InChIKey is OYGVRBSPTZIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-2-6-22-17-23(33)32-25(28-22)35-26(29-32)31-15-10-20(11-16-31)24(34)27-12-5-13-30-14-9-19-7-3-4-8-21(19)18-30/h3-4,7-8,17,20H,2,5-6,9-16,18H2,1H3,(H,27,34).

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 494.67 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).