N-hex-1-yn-3-ylthiadiazole-4-carboxamide

C9H11N3OS — CID 103529036

IUPACN-hex-1-yn-3-ylthiadiazole-4-carboxamide
SMILESC#CC(CCC)NC(=O)c1csnn1
InChIInChI=1S/C9H11N3OS/c1-3-5-7(4-2)10-9(13)8-6-14-12-11-8/h2,6-7H,3,5H2,1H3,(H,10,13)
InChIKeyDBVZWVNMSMXECR-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.07
Rot. Bonds4

About N-hex-1-yn-3-ylthiadiazole-4-carboxamide

N-hex-1-yn-3-ylthiadiazole-4-carboxamide (PubChem CID 103529036) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is N-hex-1-yn-3-ylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-hex-1-yn-3-ylthiadiazole-4-carboxamide
PubChem CID103529036
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC NameN-hex-1-yn-3-ylthiadiazole-4-carboxamide
SMILESC#CC(CCC)NC(=O)c1csnn1
InChIInChI=1S/C9H11N3OS/c1-3-5-7(4-2)10-9(13)8-6-14-12-11-8/h2,6-7H,3,5H2,1H3,(H,10,13)
InChIKeyDBVZWVNMSMXECR-UHFFFAOYSA-N
XLogP1.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hex-1-yn-3-yl-6-methylpyridine-2-carboxamide
CID 103528407
N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide
CID 114294773
6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 106232900
N-hex-1-yn-3-yl-4-methylthiophene-3-carboxamide
CID 103529071
N-(1-amino-1-sulfanylidenebutan-2-yl)thiadiazole-4-carboxamide
CID 65216211
(2S,3S)-3-methyl-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 65214443
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-amino-2-(dimethylamino)-N-hex-1-yn-3-yl-1,3-thiazole-5-carboxamide
CID 106233153
N-hex-1-yn-3-yl-4,5-dimethylthiophene-2-carboxamide
CID 103529059
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
N-hex-1-yn-3-yl-5-methylpyridine-3-carboxamide
CID 103529100
4-[2-(thiadiazole-4-carbonylamino)ethyl]heptanoic acid
CID 65214664

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-ylthiadiazole-4-carboxamide?
The IUPAC name of N-hex-1-yn-3-ylthiadiazole-4-carboxamide (CID 103529036) is N-hex-1-yn-3-ylthiadiazole-4-carboxamide.
What is the SMILES notation for N-hex-1-yn-3-ylthiadiazole-4-carboxamide?
The canonical SMILES for N-hex-1-yn-3-ylthiadiazole-4-carboxamide is C#CC(CCC)NC(=O)c1csnn1.
What is the InChIKey of N-hex-1-yn-3-ylthiadiazole-4-carboxamide?
The InChIKey is DBVZWVNMSMXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-3-5-7(4-2)10-9(13)8-6-14-12-11-8/h2,6-7H,3,5H2,1H3,(H,10,13).
What are the key properties of N-hex-1-yn-3-ylthiadiazole-4-carboxamide?
N-hex-1-yn-3-ylthiadiazole-4-carboxamide has a molecular weight of 209.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-ylthiadiazole-4-carboxamide is sourced from PubChem (CID 103529036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).