2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide

C16H19N5OS — CID 50811016

IUPAC2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)C(C)(C)C)cc3)nn12
InChIInChI=1S/C16H19N5OS/c1-10-18-19-15-21(10)20-13(23-15)12-7-5-11(6-8-12)9-17-14(22)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,22)
InChIKeyQTTAPLJBSIUCRD-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.82
Rot. Bonds3

About 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide

2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide (PubChem CID 50811016) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
PubChem CID50811016
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
SMILESCc1nnc2sc(-c3ccc(CNC(=O)C(C)(C)C)cc3)nn12
InChIInChI=1S/C16H19N5OS/c1-10-18-19-15-21(10)20-13(23-15)12-7-5-11(6-8-12)9-17-14(22)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,22)
InChIKeyQTTAPLJBSIUCRD-UHFFFAOYSA-N
XLogP2.82
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide (CID 50811016) is 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide is Cc1nnc2sc(-c3ccc(CNC(=O)C(C)(C)C)cc3)nn12.
What is the InChIKey of 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide?
The InChIKey is QTTAPLJBSIUCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-10-18-19-15-21(10)20-13(23-15)12-7-5-11(6-8-12)9-17-14(22)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,22).
What are the key properties of 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide?
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide has a molecular weight of 329.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 50811016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).