N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide

C21H21N5O2S — CID 1017647

IUPACN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H21N5O2S/c1-12(2)28-17-9-7-15(8-10-17)19(27)22-18-11-16(6-5-13(18)3)20-25-26-14(4)23-24-21(26)29-20/h5-12H,1-4H3,(H,22,27)
InChIKeyKEHQSVKKPGGFDW-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.51
Rot. Bonds5

About N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide

N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide (PubChem CID 1017647) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide
PubChem CID1017647
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C21H21N5O2S/c1-12(2)28-17-9-7-15(8-10-17)19(27)22-18-11-16(6-5-13(18)3)20-25-26-14(4)23-24-21(26)29-20/h5-12H,1-4H3,(H,22,27)
InChIKeyKEHQSVKKPGGFDW-UHFFFAOYSA-N
XLogP4.51
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide (CID 1017647) is N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide is Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide?
The InChIKey is KEHQSVKKPGGFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-12(2)28-17-9-7-15(8-10-17)19(27)22-18-11-16(6-5-13(18)3)20-25-26-14(4)23-24-21(26)29-20/h5-12H,1-4H3,(H,22,27).
What are the key properties of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide?
N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide has a molecular weight of 407.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 1017647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).