CID 134788184

C16H23N3O3S — CID 134788184

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(CC3CCCC3)C2)Oc2ncccc21
InChIInChI=1S/C16H23N3O3S/c20-23(21)14-6-3-8-17-15(14)22-16(11-18-23)7-9-19(12-16)10-13-4-1-2-5-13/h3,6,8,13H,1-2,4-5,7,9-12H2,(H-,18,20,21)
InChIKeyXTGFREWVSJHHIA-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.60
Rot. Bonds2

About CID 134788184

CID 134788184 (PubChem CID 134788184) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol.

Molecular Properties

Compound NameCID 134788184
PubChem CID134788184
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(CC3CCCC3)C2)Oc2ncccc21
InChIInChI=1S/C16H23N3O3S/c20-23(21)14-6-3-8-17-15(14)22-16(11-18-23)7-9-19(12-16)10-13-4-1-2-5-13/h3,6,8,13H,1-2,4-5,7,9-12H2,(H-,18,20,21)
InChIKeyXTGFREWVSJHHIA-UHFFFAOYSA-N
XLogP1.60
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134788184?
The IUPAC name of CID 134788184 (CID 134788184) is not available.
What is the SMILES notation for CID 134788184?
The canonical SMILES for CID 134788184 is O=[S+]1([O-])NCC2(CCN(CC3CCCC3)C2)Oc2ncccc21.
What is the InChIKey of CID 134788184?
The InChIKey is XTGFREWVSJHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c20-23(21)14-6-3-8-17-15(14)22-16(11-18-23)7-9-19(12-16)10-13-4-1-2-5-13/h3,6,8,13H,1-2,4-5,7,9-12H2,(H-,18,20,21).
What are the key properties of CID 134788184?
CID 134788184 has a molecular weight of 337.45 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788184 is sourced from PubChem (CID 134788184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).