CID 134787579

C17H20N4O3S — CID 134787579

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccccn3)CC2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-5-3-9-19-16(15)24-17(13-20-25)6-10-21(11-7-17)12-14-4-1-2-8-18-14/h1-5,8-9H,6-7,10-13H2,(H-,20,22,23)
InChIKeyGJIUWQBVUSJGBF-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.40
Rot. Bonds2

About CID 134787579

CID 134787579 (PubChem CID 134787579) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol.

Molecular Properties

Compound NameCID 134787579
PubChem CID134787579
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3ccccn3)CC2)Oc2ncccc21
InChIInChI=1S/C17H20N4O3S/c22-25(23)15-5-3-9-19-16(15)24-17(13-20-25)6-10-21(11-7-17)12-14-4-1-2-8-18-14/h1-5,8-9H,6-7,10-13H2,(H-,20,22,23)
InChIKeyGJIUWQBVUSJGBF-UHFFFAOYSA-N
XLogP1.40
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134787579?
The IUPAC name of CID 134787579 (CID 134787579) is not available.
What is the SMILES notation for CID 134787579?
The canonical SMILES for CID 134787579 is O=[S+]1([O-])NCC2(CCN(Cc3ccccn3)CC2)Oc2ncccc21.
What is the InChIKey of CID 134787579?
The InChIKey is GJIUWQBVUSJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-25(23)15-5-3-9-19-16(15)24-17(13-20-25)6-10-21(11-7-17)12-14-4-1-2-8-18-14/h1-5,8-9H,6-7,10-13H2,(H-,20,22,23).
What are the key properties of CID 134787579?
CID 134787579 has a molecular weight of 360.44 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787579 is sourced from PubChem (CID 134787579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).