CID 134798700

C20H23N5O3S2 — CID 134798700

IUPAC—
SMILESCOc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O3S2/c1-28-17-6-4-15(5-7-17)22-18-8-11-21-20(23-18)25-12-9-16(10-13-25)24-30(26,27)19-3-2-14-29-19/h2-8,11,14,16H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27)
InChIKeyPRGVGXNYQFOWEE-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.45
Rot. Bonds7

About CID 134798700

CID 134798700 (PubChem CID 134798700) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol.

Molecular Properties

Compound NameCID 134798700
PubChem CID134798700
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name—
SMILESCOc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O3S2/c1-28-17-6-4-15(5-7-17)22-18-8-11-21-20(23-18)25-12-9-16(10-13-25)24-30(26,27)19-3-2-14-29-19/h2-8,11,14,16H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27)
InChIKeyPRGVGXNYQFOWEE-UHFFFAOYSA-N
XLogP3.45
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 134798700?
The IUPAC name of CID 134798700 (CID 134798700) is not available.
What is the SMILES notation for CID 134798700?
The canonical SMILES for CID 134798700 is COc1ccc(Nc2ccnc(N3CCC(N[S+](=O)([O-])c4cccs4)CC3)n2)cc1.
What is the InChIKey of CID 134798700?
The InChIKey is PRGVGXNYQFOWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-28-17-6-4-15(5-7-17)22-18-8-11-21-20(23-18)25-12-9-16(10-13-25)24-30(26,27)19-3-2-14-29-19/h2-8,11,14,16H,9-10,12-13H2,1H3,(H2-,21,22,23,24,26,27).
What are the key properties of CID 134798700?
CID 134798700 has a molecular weight of 445.57 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798700 is sourced from PubChem (CID 134798700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).