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

C16H25N5O2S — CID 20893212

IUPACN-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCC(C)C)sc2n1
InChIInChI=1S/C16H25N5O2S/c1-5-6-12-9-14(23)21-15(18-12)24-16(19-21)20(4)10-13(22)17-8-7-11(2)3/h9,11H,5-8,10H2,1-4H3,(H,17,22)
InChIKeyDNJLKEKSPFPBSE-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.70
Rot. Bonds8

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

N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (PubChem CID 20893212) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
PubChem CID20893212
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
SMILESCCCc1cc(=O)n2nc(N(C)CC(=O)NCCC(C)C)sc2n1
InChIInChI=1S/C16H25N5O2S/c1-5-6-12-9-14(23)21-15(18-12)24-16(19-21)20(4)10-13(22)17-8-7-11(2)3/h9,11H,5-8,10H2,1-4H3,(H,17,22)
InChIKeyDNJLKEKSPFPBSE-UHFFFAOYSA-N
XLogP1.70
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide (CID 20893212) is N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is CCCc1cc(=O)n2nc(N(C)CC(=O)NCCC(C)C)sc2n1.
What is the InChIKey of N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
The InChIKey is DNJLKEKSPFPBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-5-6-12-9-14(23)21-15(18-12)24-16(19-21)20(4)10-13(22)17-8-7-11(2)3/h9,11H,5-8,10H2,1-4H3,(H,17,22).
What are the key properties of N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide?
N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide has a molecular weight of 351.48 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide is sourced from PubChem (CID 20893212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).