7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H25N5O2S2 — CID 51511183

IUPAC7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESC[C@@H](Sc1nn2c(=O)c(C(C)(C)C)nnc2s1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25N5O2S2/c1-11(13(23)21-9-7-5-6-8-10-21)25-16-20-22-14(24)12(17(2,3)4)18-19-15(22)26-16/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyHQJCYUZPRYXGNS-LLVKDONJSA-N
MW395.55 g/mol
LogP2.73
Rot. Bonds3

About 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 51511183) has the molecular formula C17H25N5O2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID51511183
Molecular FormulaC17H25N5O2S2
Molecular Weight395.55 g/mol
Exact Mass395.14
IUPAC Name7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESC[C@@H](Sc1nn2c(=O)c(C(C)(C)C)nnc2s1)C(=O)N1CCCCCC1
InChIInChI=1S/C17H25N5O2S2/c1-11(13(23)21-9-7-5-6-8-10-21)25-16-20-22-14(24)12(17(2,3)4)18-19-15(22)26-16/h11H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyHQJCYUZPRYXGNS-LLVKDONJSA-N
XLogP2.73
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 17445801
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one
CID 40919102
3-methyl-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202409
(2S)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7528747
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
3-tert-butyl-7-[2-[2-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 3323556
(2S)-1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9309045
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
azepan-1-yl-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
CID 110384860
(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 51511183) is 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is C[C@@H](Sc1nn2c(=O)c(C(C)(C)C)nnc2s1)C(=O)N1CCCCCC1.
What is the InChIKey of 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is HQJCYUZPRYXGNS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25N5O2S2/c1-11(13(23)21-9-7-5-6-8-10-21)25-16-20-22-14(24)12(17(2,3)4)18-19-15(22)26-16/h11H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 395.55 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 51511183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).