N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide

C16H19N5O2S — CID 22517870

IUPACN-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide
SMILESCCCCC(=O)Nc1nn2c(COc3ccc(C)cc3)nnc2s1
InChIInChI=1S/C16H19N5O2S/c1-3-4-5-14(22)17-15-20-21-13(18-19-16(21)24-15)10-23-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20,22)
InChIKeyBWHFWJAXHKFRSD-UHFFFAOYSA-N
MW345.43 g/mol
LogP3.20
Rot. Bonds7

About N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide

N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide (PubChem CID 22517870) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide
PubChem CID22517870
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide
SMILESCCCCC(=O)Nc1nn2c(COc3ccc(C)cc3)nnc2s1
InChIInChI=1S/C16H19N5O2S/c1-3-4-5-14(22)17-15-20-21-13(18-19-16(21)24-15)10-23-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20,22)
InChIKeyBWHFWJAXHKFRSD-UHFFFAOYSA-N
XLogP3.20
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide?
The IUPAC name of N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide (CID 22517870) is N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide.
What is the SMILES notation for N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide?
The canonical SMILES for N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide is CCCCC(=O)Nc1nn2c(COc3ccc(C)cc3)nnc2s1.
What is the InChIKey of N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide?
The InChIKey is BWHFWJAXHKFRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-3-4-5-14(22)17-15-20-21-13(18-19-16(21)24-15)10-23-12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,17,20,22).
What are the key properties of N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide?
N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide has a molecular weight of 345.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentanamide is sourced from PubChem (CID 22517870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).