3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide

C15H14N6OS — CID 167908478

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2nnc(-c3ccncc3)s2)N=N1
InChIInChI=1S/C15H14N6OS/c1-2-3-7-15(20-21-15)8-4-12(22)17-14-19-18-13(23-14)11-5-9-16-10-6-11/h1,5-6,9-10H,3-4,7-8H2,(H,17,19,22)
InChIKeyIWWBXYSMIPKZLL-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.89
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 167908478) has the molecular formula C15H14N6OS and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID167908478
Molecular FormulaC15H14N6OS
Molecular Weight326.38 g/mol
Exact Mass326.09
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2nnc(-c3ccncc3)s2)N=N1
InChIInChI=1S/C15H14N6OS/c1-2-3-7-15(20-21-15)8-4-12(22)17-14-19-18-13(23-14)11-5-9-16-10-6-11/h1,5-6,9-10H,3-4,7-8H2,(H,17,19,22)
InChIKeyIWWBXYSMIPKZLL-UHFFFAOYSA-N
XLogP2.89
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 155567708
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CID 141226411
2-(4-fluorophenyl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 35591078
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
2-chloro-2-fluoro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 167882589
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 154872250
2,2-dimethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 695206
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176854
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 167908478) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide is C#CCCC1(CCC(=O)Nc2nnc(-c3ccncc3)s2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is IWWBXYSMIPKZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-2-3-7-15(20-21-15)8-4-12(22)17-14-19-18-13(23-14)11-5-9-16-10-6-11/h1,5-6,9-10H,3-4,7-8H2,(H,17,19,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 326.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 167908478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).