7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione

C15H25N7OS — CID 135798417

IUPAC7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione
SMILESCN1NC2(CCCCCC2)Nc2nc(N3CCOCC3)nn2C1=S
InChIInChI=1S/C15H25N7OS/c1-20-14(24)22-12(16-13(18-22)21-8-10-23-11-9-21)17-15(19-20)6-4-2-3-5-7-15/h19H,2-11H2,1H3,(H,16,17,18)
InChIKeySEXUOIMKFDFOLF-UHFFFAOYSA-N
MW351.48 g/mol
LogP1.16
Rot. Bonds1

About 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione

7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione (PubChem CID 135798417) has the molecular formula C15H25N7OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione.

Molecular Properties

Compound Name7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione
PubChem CID135798417
Molecular FormulaC15H25N7OS
Molecular Weight351.48 g/mol
Exact Mass351.18
IUPAC Name7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione
SMILESCN1NC2(CCCCCC2)Nc2nc(N3CCOCC3)nn2C1=S
InChIInChI=1S/C15H25N7OS/c1-20-14(24)22-12(16-13(18-22)21-8-10-23-11-9-21)17-15(19-20)6-4-2-3-5-7-15/h19H,2-11H2,1H3,(H,16,17,18)
InChIKeySEXUOIMKFDFOLF-UHFFFAOYSA-N
XLogP1.16
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
CID 100601184
8,9,11,12-tetramethyl-4-morpholin-4-yl-1,3,5,6,8,9,11,12-octazatricyclo[8.3.0.02,6]trideca-2,4-diene-7,13-dithione
CID 10643700
7-methyl-2-morpholin-4-ylspiro[1,2,3,3a,4,6-hexahydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cyclopentane]-8-thione
CID 20836083
12-ethyl-7-morpholin-4-ylspiro[13-oxa-2,4,6,15-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-3,1'-cyclohexane]-8-carbonitrile
CID 4285117
4-(4,6-dimethyl-1,3,5-triazin-2-yl)morpholine;ethane
CID 159951324
4-(2-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-4-yl)morpholine
CID 67897493
4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80764187
4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
CID 45133473
4-(5-bromo-1H-1,2,4-triazol-3-yl)morpholine;hydrobromide
CID 110205704
2,6-dimorpholin-4-yl-1H-1,3,5-triazine-4-thione
CID 977254
4,6-dimethyl-2-morpholin-4-yl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-5-thione
CID 155815776
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione?
The IUPAC name of 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione (CID 135798417) is 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione.
What is the SMILES notation for 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione?
The canonical SMILES for 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione is CN1NC2(CCCCCC2)Nc2nc(N3CCOCC3)nn2C1=S.
What is the InChIKey of 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione?
The InChIKey is SEXUOIMKFDFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7OS/c1-20-14(24)22-12(16-13(18-22)21-8-10-23-11-9-21)17-15(19-20)6-4-2-3-5-7-15/h19H,2-11H2,1H3,(H,16,17,18).
What are the key properties of 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione?
7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione has a molecular weight of 351.48 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-morpholin-4-ylspiro[4,6-dihydro-[1,2,4]triazolo[1,5-d][1,2,4,6]tetrazepine-5,1'-cycloheptane]-8-thione is sourced from PubChem (CID 135798417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).