CID 134810554

C20H19FN4O3S — CID 134810554

IUPAC—
SMILESO=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1cncc(F)c1)C2
InChIInChI=1S/C20H19FN4O3S/c21-17-8-15(10-23-11-17)13-25-6-7-28-20-9-19(4-3-16(20)14-25)29(26,27)24-18-2-1-5-22-12-18/h1-5,8-12H,6-7,13-14H2,(H-,24,26,27)
InChIKeyJYFGJKGRGDPTBV-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds5

About CID 134810554

CID 134810554 (PubChem CID 134810554) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol.

Molecular Properties

Compound NameCID 134810554
PubChem CID134810554
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name—
SMILESO=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1cncc(F)c1)C2
InChIInChI=1S/C20H19FN4O3S/c21-17-8-15(10-23-11-17)13-25-6-7-28-20-9-19(4-3-16(20)14-25)29(26,27)24-18-2-1-5-22-12-18/h1-5,8-12H,6-7,13-14H2,(H-,24,26,27)
InChIKeyJYFGJKGRGDPTBV-UHFFFAOYSA-N
XLogP3.03
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
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 134810554?
The IUPAC name of CID 134810554 (CID 134810554) is not available.
What is the SMILES notation for CID 134810554?
The canonical SMILES for CID 134810554 is O=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCCN(Cc1cncc(F)c1)C2.
What is the InChIKey of CID 134810554?
The InChIKey is JYFGJKGRGDPTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c21-17-8-15(10-23-11-17)13-25-6-7-28-20-9-19(4-3-16(20)14-25)29(26,27)24-18-2-1-5-22-12-18/h1-5,8-12H,6-7,13-14H2,(H-,24,26,27).
What are the key properties of CID 134810554?
CID 134810554 has a molecular weight of 414.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810554 is sourced from PubChem (CID 134810554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).