4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide

C12H16N4O2S — CID 71792701

IUPAC4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H16N4O2S/c1-10-11(19-15-14-10)12(17)13-4-2-3-5-16-6-8-18-9-7-16/h4-9H2,1H3,(H,13,17)
InChIKeyBAQBYJPYUPSUJK-UHFFFAOYSA-N
MW280.35 g/mol
LogP-0.09
Rot. Bonds3

About 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide

4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide (PubChem CID 71792701) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide
PubChem CID71792701
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H16N4O2S/c1-10-11(19-15-14-10)12(17)13-4-2-3-5-16-6-8-18-9-7-16/h4-9H2,1H3,(H,13,17)
InChIKeyBAQBYJPYUPSUJK-UHFFFAOYSA-N
XLogP-0.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide (CID 71792701) is 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCC#CCN1CCOCC1.
What is the InChIKey of 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide?
The InChIKey is BAQBYJPYUPSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10-11(19-15-14-10)12(17)13-4-2-3-5-16-6-8-18-9-7-16/h4-9H2,1H3,(H,13,17).
What are the key properties of 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide?
4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide has a molecular weight of 280.35 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-morpholin-4-ylbut-2-ynyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 71792701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).