N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine

C15H21BN4O2S — CID 156713806

IUPACN-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
SMILESCNSCCN1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C15H21BN4O2S/c1-17-23-9-8-20-6-3-15(4-7-20)13-11-2-5-18-14(11)19-10-12(13)16(21)22-15/h2,5,10,17,21H,3-4,6-9H2,1H3,(H,18,19)
InChIKeyYSCWSYJMZIEMEU-UHFFFAOYSA-N
MW332.24 g/mol
LogP0.44
Rot. Bonds4

About N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine

N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine (PubChem CID 156713806) has the molecular formula C15H21BN4O2S and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine.

Molecular Properties

Compound NameN-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
PubChem CID156713806
Molecular FormulaC15H21BN4O2S
Molecular Weight332.24 g/mol
Exact Mass332.15
IUPAC NameN-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
SMILESCNSCCN1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C15H21BN4O2S/c1-17-23-9-8-20-6-3-15(4-7-20)13-11-2-5-18-14(11)19-10-12(13)16(21)22-15/h2,5,10,17,21H,3-4,6-9H2,1H3,(H,18,19)
InChIKeyYSCWSYJMZIEMEU-UHFFFAOYSA-N
XLogP0.44
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine with MolForge

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Related Compounds

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
1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
CID 156713716
5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713799
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701
CID 156713575
CID 156713575
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
CID 156713725
CID 156713725
CID 156713812
CID 156713812
CID 156713665
CID 156713665
CID 156713645
CID 156713645
CID 156713720
CID 156713720

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine?
The IUPAC name of N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine (CID 156713806) is N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine.
What is the SMILES notation for N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine?
The canonical SMILES for N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine is CNSCCN1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12.
What is the InChIKey of N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine?
The InChIKey is YSCWSYJMZIEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN4O2S/c1-17-23-9-8-20-6-3-15(4-7-20)13-11-2-5-18-14(11)19-10-12(13)16(21)22-15/h2,5,10,17,21H,3-4,6-9H2,1H3,(H,18,19).
What are the key properties of N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine?
N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine has a molecular weight of 332.24 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine is sourced from PubChem (CID 156713806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).