CID 156713725

C16H20BN3O4S — CID 156713725

IUPAC—
SMILESCS(=O)(=O)N1CCC2(CC1)CC1(C2)OB(O)c2cnc3[nH]ccc3c21
InChIInChI=1S/C16H20BN3O4S/c1-25(22,23)20-6-3-15(4-7-20)9-16(10-15)13-11-2-5-18-14(11)19-8-12(13)17(21)24-16/h2,5,8,21H,3-4,6-7,9-10H2,1H3,(H,18,19)
InChIKeyLODFDOKFJVRYJQ-UHFFFAOYSA-N
MW361.23 g/mol
LogP0.31
Rot. Bonds1

About CID 156713725

CID 156713725 (PubChem CID 156713725) has the molecular formula C16H20BN3O4S and a molecular weight of 361.23 g/mol.

Molecular Properties

Compound NameCID 156713725
PubChem CID156713725
Molecular FormulaC16H20BN3O4S
Molecular Weight361.23 g/mol
Exact Mass361.13
IUPAC Name—
SMILESCS(=O)(=O)N1CCC2(CC1)CC1(C2)OB(O)c2cnc3[nH]ccc3c21
InChIInChI=1S/C16H20BN3O4S/c1-25(22,23)20-6-3-15(4-7-20)9-16(10-15)13-11-2-5-18-14(11)19-8-12(13)17(21)24-16/h2,5,8,21H,3-4,6-7,9-10H2,1H3,(H,18,19)
InChIKeyLODFDOKFJVRYJQ-UHFFFAOYSA-N
XLogP0.31
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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'-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 156713665
CID 156713665
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
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
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
CID 156713645
CID 156713645
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
CID 156713812
CID 156713812
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
CID 156713720
CID 156713720

Frequently Asked Questions

What is the IUPAC name of CID 156713725?
The IUPAC name of CID 156713725 (CID 156713725) is not available.
What is the SMILES notation for CID 156713725?
The canonical SMILES for CID 156713725 is CS(=O)(=O)N1CCC2(CC1)CC1(C2)OB(O)c2cnc3[nH]ccc3c21.
What is the InChIKey of CID 156713725?
The InChIKey is LODFDOKFJVRYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN3O4S/c1-25(22,23)20-6-3-15(4-7-20)9-16(10-15)13-11-2-5-18-14(11)19-8-12(13)17(21)24-16/h2,5,8,21H,3-4,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of CID 156713725?
CID 156713725 has a molecular weight of 361.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713725 is sourced from PubChem (CID 156713725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).