N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

C19H21N5O2S2 — CID 53053764

About N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide

N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (PubChem CID 53053764) has the molecular formula C19H21N5O2S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• PubChem CID: 53053764
• Molecular Formula: C19H21N5O2S2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.11
• IUPAC Name: N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
• SMILES: CSc1ccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCC4)nn23)cc1
• InChI: InChI=1S/C19H21N5O2S2/c1-27-14-7-5-13(6-8-14)12-20-17(26)15-11-16(25)21-18-24(15)22-19(28-18)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,20,26)
• InChIKey: ZMHBUZNGRAVVRS-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide (CID 53053764) is N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is CSc1ccc(CNC(=O)c2cc(=O)nc3sc(N4CCCCC4)nn23)cc1.

What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

The InChIKey is ZMHBUZNGRAVVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S2/c1-27-14-7-5-13(6-8-14)12-20-17(26)15-11-16(25)21-18-24(15)22-19(28-18)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,20,26).

What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide?

N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 53053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).