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

C16H19N5OS — CID 653100

IUPAC2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H19N5OS/c1-9-8-11(6-7-12(9)17-14(22)16(3,4)5)13-20-21-10(2)18-19-15(21)23-13/h6-8H,1-5H3,(H,17,22)
InChIKeyNUJGHTKRCPCWML-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.45
Rot. Bonds2

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

2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (PubChem CID 653100) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
PubChem CID653100
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H19N5OS/c1-9-8-11(6-7-12(9)17-14(22)16(3,4)5)13-20-21-10(2)18-19-15(21)23-13/h6-8H,1-5H3,(H,17,22)
InChIKeyNUJGHTKRCPCWML-UHFFFAOYSA-N
XLogP3.45
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.45
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-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (CID 653100) is 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
The InChIKey is NUJGHTKRCPCWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-9-8-11(6-7-12(9)17-14(22)16(3,4)5)13-20-21-10(2)18-19-15(21)23-13/h6-8H,1-5H3,(H,17,22).
What are the key properties of 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?
2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide has a molecular weight of 329.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is sourced from PubChem (CID 653100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).