CID 174040629

C17H32BN5O6S — CID 174040629

IUPAC—
SMILES[B]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN
InChIInChI=1S/C17H32BN5O6S/c18-17-16(15-22-3-13-30(24,25)14-4-22)20-21-23(17)2-6-27-8-10-29-12-11-28-9-7-26-5-1-19/h1-15,19H2
InChIKeyCQCWGVVXSVTRMH-UHFFFAOYSA-N
MW445.35 g/mol
LogP-2.67
Rot. Bonds16

About CID 174040629

CID 174040629 (PubChem CID 174040629) has the molecular formula C17H32BN5O6S and a molecular weight of 445.35 g/mol.

Molecular Properties

Compound NameCID 174040629
PubChem CID174040629
Molecular FormulaC17H32BN5O6S
Molecular Weight445.35 g/mol
Exact Mass445.22
IUPAC Name—
SMILES[B]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN
InChIInChI=1S/C17H32BN5O6S/c18-17-16(15-22-3-13-30(24,25)14-4-22)20-21-23(17)2-6-27-8-10-29-12-11-28-9-7-26-5-1-19/h1-15,19H2
InChIKeyCQCWGVVXSVTRMH-UHFFFAOYSA-N
XLogP-2.67
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-methyltriazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 156754119
2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 167345236
N-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-methyltriazol-1-yl]ethoxy]ethoxy]ethyl]propan-2-amine
CID 167345230
CID 170705046
CID 170705046
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 162049312
4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 158632737
2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride
CID 162018725
N-[2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-methylpropan-2-amine
CID 130382935
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 146315804
N-[2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-ethylbicyclo[1.1.0]butan-2-amine
CID 163690044
N-[2-[2-[2-[2-[5-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]propan-2-amine
CID 161194734
4-[(3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 172880678

Frequently Asked Questions

What is the IUPAC name of CID 174040629?
The IUPAC name of CID 174040629 (CID 174040629) is not available.
What is the SMILES notation for CID 174040629?
The canonical SMILES for CID 174040629 is [B]c1c(CN2CCS(=O)(=O)CC2)nnn1CCOCCOCCOCCOCCN.
What is the InChIKey of CID 174040629?
The InChIKey is CQCWGVVXSVTRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BN5O6S/c18-17-16(15-22-3-13-30(24,25)14-4-22)20-21-23(17)2-6-27-8-10-29-12-11-28-9-7-26-5-1-19/h1-15,19H2.
What are the key properties of CID 174040629?
CID 174040629 has a molecular weight of 445.35 g/mol, XLogP of -2.67, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040629 is sourced from PubChem (CID 174040629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).