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

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 95064374) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name	N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
PubChem CID	95064374
Molecular Formula	C24H30N6O2S
Molecular Weight	466.61 g/mol
Exact Mass	466.22
IUPAC Name	N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
SMILES	C[C@@H]1CCCN(c2nn3c(C(=O)NCCCN4CCc5ccccc5C4)cc(=O)nc3s2)C1
InChI	InChI=1S/C24H30N6O2S/c1-17-6-4-12-29(15-17)24-27-30-20(14-21(31)26-23(30)33-24)22(32)25-10-5-11-28-13-9-18-7-2-3-8-19(18)16-28/h2-3,7-8,14,17H,4-6,9-13,15-16H2,1H3,(H,25,32)/t17-/m1/s1
InChIKey	NFMBJUJVGQIHSU-QGZVFWFLSA-N
XLogP	2.57
TPSA	82.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	2.57
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]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 95064374) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is C[C@@H]1CCCN(c2nn3c(C(=O)NCCCN4CCc5ccccc5C4)cc(=O)nc3s2)C1.

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

The InChIKey is NFMBJUJVGQIHSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-17-6-4-12-29(15-17)24-27-30-20(14-21(31)26-23(30)33-24)22(32)25-10-5-11-28-13-9-18-7-2-3-8-19(18)16-28/h2-3,7-8,14,17H,4-6,9-13,15-16H2,1H3,(H,25,32)/t17-/m1/s1.

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 2.57, 6 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]-2-[(3R)-3-methylpiperidin-1-yl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 95064374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).