3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide

C17H22N6O2S — CID 119063424

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)NCc2cn3nc(C)sc3n2)c1C
InChIInChI=1S/C17H22N6O2S/c1-9(23-11(3)16(12(4)24)10(2)20-23)6-15(25)18-7-14-8-22-17(19-14)26-13(5)21-22/h8-9H,6-7H2,1-5H3,(H,18,25)
InChIKeySOQOVIOIVUTOTL-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.38
Rot. Bonds6

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide (PubChem CID 119063424) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
PubChem CID119063424
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)NCc2cn3nc(C)sc3n2)c1C
InChIInChI=1S/C17H22N6O2S/c1-9(23-11(3)16(12(4)24)10(2)20-23)6-15(25)18-7-14-8-22-17(19-14)26-13(5)21-22/h8-9H,6-7H2,1-5H3,(H,18,25)
InChIKeySOQOVIOIVUTOTL-UHFFFAOYSA-N
XLogP2.38
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide (CID 119063424) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide is CC(=O)c1c(C)nn(C(C)CC(=O)NCc2cn3nc(C)sc3n2)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
The InChIKey is SOQOVIOIVUTOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-9(23-11(3)16(12(4)24)10(2)20-23)6-15(25)18-7-14-8-22-17(19-14)26-13(5)21-22/h8-9H,6-7H2,1-5H3,(H,18,25).
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide has a molecular weight of 374.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]butanamide is sourced from PubChem (CID 119063424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).