4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide

C14H22N4O2S2 — CID 70772987

IUPAC4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide
SMILESCSCCC(=O)N1CCCCC(NC(=O)c2snnc2C)C1
InChIInChI=1S/C14H22N4O2S2/c1-10-13(22-17-16-10)14(20)15-11-5-3-4-7-18(9-11)12(19)6-8-21-2/h11H,3-9H2,1-2H3,(H,15,20)
InChIKeyMKZKQNZVKYQAIS-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.71
Rot. Bonds5

About 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide

4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide (PubChem CID 70772987) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide
PubChem CID70772987
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide
SMILESCSCCC(=O)N1CCCCC(NC(=O)c2snnc2C)C1
InChIInChI=1S/C14H22N4O2S2/c1-10-13(22-17-16-10)14(20)15-11-5-3-4-7-18(9-11)12(19)6-8-21-2/h11H,3-9H2,1-2H3,(H,15,20)
InChIKeyMKZKQNZVKYQAIS-UHFFFAOYSA-N
XLogP1.71
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(3S)-piperidin-3-yl]thiadiazole-5-carboxamide
CID 104982433
4-methyl-N-[(3R)-pyrrolidin-3-yl]thiadiazole-5-carboxamide
CID 79685772
1-[3-(methylamino)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 81466966
N-cyclopentyl-4-ethylthiadiazole-5-carboxamide
CID 51204913
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
N-(2-chlorocyclohexyl)-4-methylthiadiazole-5-carboxamide
CID 114301139
N-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methylthiadiazole-5-carboxamide
CID 25452095
N-[(2S,4S)-2-[(3-amino-3-oxopropyl)carbamoyl]-1-(4-methylthiadiazole-5-carbonyl)piperidin-4-yl]-4-methylthiadiazole-5-carboxamide
CID 7114635
N-(2-aminocycloheptyl)-4-methylthiadiazole-5-carboxamide
CID 63258149
(3-chloropiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65198933
N-[2-(bromomethyl)cyclopentyl]-4-methylthiadiazole-5-carboxamide
CID 106366535
[3-(hydroxymethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 43403557

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide (CID 70772987) is 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide is CSCCC(=O)N1CCCCC(NC(=O)c2snnc2C)C1.
What is the InChIKey of 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide?
The InChIKey is MKZKQNZVKYQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-10-13(22-17-16-10)14(20)15-11-5-3-4-7-18(9-11)12(19)6-8-21-2/h11H,3-9H2,1-2H3,(H,15,20).
What are the key properties of 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide?
4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(3-methylsulfanylpropanoyl)azepan-3-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 70772987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).