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

C13H25N7OS — CID 20836083

IUPAC7-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
SMILESCN1NC2(CCCC2)NC2NC(N3CCOCC3)NN2C1=S
InChIInChI=1S/C13H25N7OS/c1-18-12(22)20-10(15-13(17-18)4-2-3-5-13)14-11(16-20)19-6-8-21-9-7-19/h10-11,14-17H,2-9H2,1H3
InChIKeyQWEIIVOISOGCJJ-UHFFFAOYSA-N
MW327.46 g/mol
LogP-1.11
Rot. Bonds1

About 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

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 (PubChem CID 20836083) has the molecular formula C13H25N7OS and a molecular weight of 327.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID20836083
Molecular FormulaC13H25N7OS
Molecular Weight327.46 g/mol
Exact Mass327.18
IUPAC Name7-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
SMILESCN1NC2(CCCC2)NC2NC(N3CCOCC3)NN2C1=S
InChIInChI=1S/C13H25N7OS/c1-18-12(22)20-10(15-13(17-18)4-2-3-5-13)14-11(16-20)19-6-8-21-9-7-19/h10-11,14-17H,2-9H2,1H3
InChIKeyQWEIIVOISOGCJJ-UHFFFAOYSA-N
XLogP-1.11
TPSA67.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
CID 100601184
2-chloro-3-morpholin-4-yl-1λ6-thiaspiro[3.4]octane 1,1-dioxide
CID 134924469
1-methyl-2-morpholin-4-ylcyclohexan-1-ol;prop-1-ene
CID 143573715
1-ethyl-2-morpholin-4-ylcyclopentan-1-ol
CID 121218976
4-(7-azaspiro[3.5]nonan-3-yl)morpholine
CID 86820562
2,2,4-trimethyl-3-morpholin-4-ylthietane 1,1-dioxide
CID 6610822
5,5-dimethyl-4-(morpholin-4-ylmethyl)-2-phenyl-1,2,4-triazolidine-3-thione
CID 2884487
4-(1-azaspiro[5.5]undecan-4-yl)morpholine
CID 79677734
N,N-dicyclohexyl-4,6-dimorpholin-4-yl-1,3,5-triazinan-1-ium-2-amine
CID 163179966
4-[1-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidin-3-yl]morpholine
CID 65002860
4-(2-piperazin-1-ylcyclopentyl)morpholine
CID 121209586
4-(oxepan-4-yl)morpholine
CID 131201603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1NC2(CCCC2)NC2NC(N3CCOCC3)NN2C1=S.
What is the InChIKey of 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?
The InChIKey is QWEIIVOISOGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7OS/c1-18-12(22)20-10(15-13(17-18)4-2-3-5-13)14-11(16-20)19-6-8-21-9-7-19/h10-11,14-17H,2-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 327.46 g/mol, XLogP of -1.11, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20836083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).