3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine

C17H23BN4O2S — CID 159143019

IUPAC3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine
SMILESC=S(=O)(CCC)NC1CC(C2=CNB(O)c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C17H23BN4O2S/c1-3-6-25(2,24)22-12-7-11(8-12)14-9-21-18(23)15-10-20-17-13(16(14)15)4-5-19-17/h4-5,9-12,21,23H,2-3,6-8H2,1H3,(H,19,20)(H,22,24)
InChIKeyOKZLJSPSGZKVEU-UHFFFAOYSA-N
MW358.28 g/mol
LogP0.60
Rot. Bonds5

About 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine

3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine (PubChem CID 159143019) has the molecular formula C17H23BN4O2S and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine
PubChem CID159143019
Molecular FormulaC17H23BN4O2S
Molecular Weight358.28 g/mol
Exact Mass358.16
IUPAC Name3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine
SMILESC=S(=O)(CCC)NC1CC(C2=CNB(O)c3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C17H23BN4O2S/c1-3-6-25(2,24)22-12-7-11(8-12)14-9-21-18(23)15-10-20-17-13(16(14)15)4-5-19-17/h4-5,9-12,21,23H,2-3,6-8H2,1H3,(H,19,20)(H,22,24)
InChIKeyOKZLJSPSGZKVEU-UHFFFAOYSA-N
XLogP0.60
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine with MolForge

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Related Compounds

ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide
CID 155724250
2,4-difluoro-N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzenesulfonamide
CID 163739287
CID 156713720
CID 156713720
N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
CID 159389097
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
1-[(3R,4S)-3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-4-methylpiperidin-1-yl]butan-1-one
CID 155724202
N-cyclobutylpropane-1-sulfinamide;10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
CID 155724141
10-hydroxy-12-(1-methanidyl-3-methylpiperidin-4-yl)-5,7-diaza-10-boratricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;rubidium(1+)
CID 155724278
N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide
CID 167752412
10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene;N-propylsulfanylcyclobutanamine
CID 155724321
5-ethyl-N-[(1S,3S)-3-methylcyclohexyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 159825842
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759

Frequently Asked Questions

What is the IUPAC name of 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine?
The IUPAC name of 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine (CID 159143019) is 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine?
The canonical SMILES for 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine is C=S(=O)(CCC)NC1CC(C2=CNB(O)c3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine?
The InChIKey is OKZLJSPSGZKVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O2S/c1-3-6-25(2,24)22-12-7-11(8-12)14-9-21-18(23)15-10-20-17-13(16(14)15)4-5-19-17/h4-5,9-12,21,23H,2-3,6-8H2,1H3,(H,19,20)(H,22,24).
What are the key properties of 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine?
3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-hydroxy-5,7,11-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-N-(methylidene-oxo-propyl-λ6-sulfanyl)cyclobutan-1-amine is sourced from PubChem (CID 159143019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).