CID 134789263

C13H20N4O3S — CID 134789263

IUPAC—
SMILESCn1cnc([S+](=O)([O-])N2CCC3CC(=O)NCCC3C2)c1
InChIInChI=1S/C13H20N4O3S/c1-16-8-13(15-9-16)21(19,20)17-5-3-10-6-12(18)14-4-2-11(10)7-17/h8-11H,2-7H2,1H3,(H-,14,18,19,20)
InChIKeyRATKFYJQROGTGH-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.17
Rot. Bonds2

About CID 134789263

CID 134789263 (PubChem CID 134789263) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol.

Molecular Properties

Compound NameCID 134789263
PubChem CID134789263
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name—
SMILESCn1cnc([S+](=O)([O-])N2CCC3CC(=O)NCCC3C2)c1
InChIInChI=1S/C13H20N4O3S/c1-16-8-13(15-9-16)21(19,20)17-5-3-10-6-12(18)14-4-2-11(10)7-17/h8-11H,2-7H2,1H3,(H-,14,18,19,20)
InChIKeyRATKFYJQROGTGH-UHFFFAOYSA-N
XLogP0.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.17
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 134789263?
The IUPAC name of CID 134789263 (CID 134789263) is not available.
What is the SMILES notation for CID 134789263?
The canonical SMILES for CID 134789263 is Cn1cnc([S+](=O)([O-])N2CCC3CC(=O)NCCC3C2)c1.
What is the InChIKey of CID 134789263?
The InChIKey is RATKFYJQROGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16-8-13(15-9-16)21(19,20)17-5-3-10-6-12(18)14-4-2-11(10)7-17/h8-11H,2-7H2,1H3,(H-,14,18,19,20).
What are the key properties of CID 134789263?
CID 134789263 has a molecular weight of 312.39 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789263 is sourced from PubChem (CID 134789263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).