N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide

C14H21N5O2S — CID 126458570

About N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide

N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide (PubChem CID 126458570) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide
• PubChem CID: 126458570
• Molecular Formula: C14H21N5O2S
• Molecular Weight: 323.42 g/mol
• Exact Mass: 323.14
• IUPAC Name: N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide
• SMILES: Cc1cc(=O)n2nc(NC(C)C(=O)NCCC(C)C)sc2n1
• InChI: InChI=1S/C14H21N5O2S/c1-8(2)5-6-15-12(21)10(4)17-13-18-19-11(20)7-9(3)16-14(19)22-13/h7-8,10H,5-6H2,1-4H3,(H,15,21)(H,17,18)
• InChIKey: DFNLNDNCPOKHMM-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.42
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide?

The IUPAC name of N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide (CID 126458570) is N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide.

What is the SMILES notation for N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide?

The canonical SMILES for N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide is Cc1cc(=O)n2nc(NC(C)C(=O)NCCC(C)C)sc2n1.

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

The InChIKey is DFNLNDNCPOKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-8(2)5-6-15-12(21)10(4)17-13-18-19-11(20)7-9(3)16-14(19)22-13/h7-8,10H,5-6H2,1-4H3,(H,15,21)(H,17,18).

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

N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide has a molecular weight of 323.42 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]propanamide is sourced from PubChem (CID 126458570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).