CID 170705046

C16H32BN5O3S — CID 170705046

IUPAC—
SMILESCC.[B]c1c(CN2CCS(=O)CC2)nnn1CCOCCOCCNC
InChIInChI=1S/C14H26BN5O3S.C2H6/c1-16-2-6-22-8-9-23-7-3-20-14(15)13(17-18-20)12-19-4-10-24(21)11-5-19;1-2/h16H,2-12H2,1H3;1-2H3
InChIKeyXKCZHZMLWCROQS-UHFFFAOYSA-N
MW385.34 g/mol
LogP-1.09
Rot. Bonds11

About CID 170705046

CID 170705046 (PubChem CID 170705046) has the molecular formula C16H32BN5O3S and a molecular weight of 385.34 g/mol.

Molecular Properties

Compound NameCID 170705046
PubChem CID170705046
Molecular FormulaC16H32BN5O3S
Molecular Weight385.34 g/mol
Exact Mass385.23
IUPAC Name—
SMILESCC.[B]c1c(CN2CCS(=O)CC2)nnn1CCOCCOCCNC
InChIInChI=1S/C14H26BN5O3S.C2H6/c1-16-2-6-22-8-9-23-7-3-20-14(15)13(17-18-20)12-19-4-10-24(21)11-5-19;1-2/h16H,2-12H2,1H3;1-2H3
InChIKeyXKCZHZMLWCROQS-UHFFFAOYSA-N
XLogP-1.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481807
2-[2-[2-[2-[5-(Difluoromethyl)-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481812
2-[2-[2-[2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-(fluoromethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481813
2-[2-[2-[2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-(trifluoromethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481816
2-[2-[2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorotriazol-1-yl]ethoxy]ethoxy]ethanamine
CID 156481831
2-[2-[2-[2-[2-[5-Fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481843
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorotriazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 156481844
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-(fluoromethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 156481849
2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorotriazol-1-yl]ethoxy]ethoxy]-N-methylethanamine
CID 156481887
2-[2-[2-[2-[2-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 156481932
2-[2-[2-[2-[5-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 156481957
2-[2-[2-[2-[2-[5-fluoro-4-[(3-methylsulfonylazetidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 156481958

Frequently Asked Questions

What is the IUPAC name of CID 170705046?
The IUPAC name of CID 170705046 (CID 170705046) is not available.
What is the SMILES notation for CID 170705046?
The canonical SMILES for CID 170705046 is CC.[B]c1c(CN2CCS(=O)CC2)nnn1CCOCCOCCNC.
What is the InChIKey of CID 170705046?
The InChIKey is XKCZHZMLWCROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BN5O3S.C2H6/c1-16-2-6-22-8-9-23-7-3-20-14(15)13(17-18-20)12-19-4-10-24(21)11-5-19;1-2/h16H,2-12H2,1H3;1-2H3.
What are the key properties of CID 170705046?
CID 170705046 has a molecular weight of 385.34 g/mol, XLogP of -1.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170705046 is sourced from PubChem (CID 170705046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).