CID 134798556

C22H25N5O5S — CID 134798556

IUPAC—
SMILESCOCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3ccc(C)cc3)CC2)nc2cccnc21
InChIInChI=1S/C22H25N5O5S/c1-16-5-7-17(8-6-16)33(30,31)26-12-10-25(11-13-26)21(28)19-22(29)27(14-15-32-2)20-18(24-19)4-3-9-23-20/h3-9H,10-15H2,1-2H3
InChIKeyBHTHGBMIJISINZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.11
Rot. Bonds6

About CID 134798556

CID 134798556 (PubChem CID 134798556) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol.

Molecular Properties

Compound NameCID 134798556
PubChem CID134798556
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC Name—
SMILESCOCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3ccc(C)cc3)CC2)nc2cccnc21
InChIInChI=1S/C22H25N5O5S/c1-16-5-7-17(8-6-16)33(30,31)26-12-10-25(11-13-26)21(28)19-22(29)27(14-15-32-2)20-18(24-19)4-3-9-23-20/h3-9H,10-15H2,1-2H3
InChIKeyBHTHGBMIJISINZ-UHFFFAOYSA-N
XLogP1.11
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.11
H-Bond Donors ≤ 50
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 134798556?
The IUPAC name of CID 134798556 (CID 134798556) is not available.
What is the SMILES notation for CID 134798556?
The canonical SMILES for CID 134798556 is COCCn1c(=O)c(C(=O)N2CCN([S+](=O)([O-])c3ccc(C)cc3)CC2)nc2cccnc21.
What is the InChIKey of CID 134798556?
The InChIKey is BHTHGBMIJISINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-16-5-7-17(8-6-16)33(30,31)26-12-10-25(11-13-26)21(28)19-22(29)27(14-15-32-2)20-18(24-19)4-3-9-23-20/h3-9H,10-15H2,1-2H3.
What are the key properties of CID 134798556?
CID 134798556 has a molecular weight of 471.54 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134798556 is sourced from PubChem (CID 134798556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).