CID 134793222

C19H23N3O3S — CID 134793222

IUPAC—
SMILESCOc1cccc(CN2CCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1
InChIInChI=1S/C19H23N3O3S/c1-25-16-6-4-5-15(11-16)12-22-10-9-19(14-22)13-20-17-7-2-3-8-18(17)26(23,24)21-19/h2-8,11,20H,9-10,12-14H2,1H3,(H-,21,23,24)
InChIKeyWPXCMYUFRPNHGQ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.26
Rot. Bonds3

About CID 134793222

CID 134793222 (PubChem CID 134793222) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol.

Molecular Properties

Compound NameCID 134793222
PubChem CID134793222
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name—
SMILESCOc1cccc(CN2CCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1
InChIInChI=1S/C19H23N3O3S/c1-25-16-6-4-5-15(11-16)12-22-10-9-19(14-22)13-20-17-7-2-3-8-18(17)26(23,24)21-19/h2-8,11,20H,9-10,12-14H2,1H3,(H-,21,23,24)
InChIKeyWPXCMYUFRPNHGQ-UHFFFAOYSA-N
XLogP2.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 134793222?
The IUPAC name of CID 134793222 (CID 134793222) is not available.
What is the SMILES notation for CID 134793222?
The canonical SMILES for CID 134793222 is COc1cccc(CN2CCC3(CNc4ccccc4[S+](=O)([O-])N3)C2)c1.
What is the InChIKey of CID 134793222?
The InChIKey is WPXCMYUFRPNHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-25-16-6-4-5-15(11-16)12-22-10-9-19(14-22)13-20-17-7-2-3-8-18(17)26(23,24)21-19/h2-8,11,20H,9-10,12-14H2,1H3,(H-,21,23,24).
What are the key properties of CID 134793222?
CID 134793222 has a molecular weight of 373.48 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793222 is sourced from PubChem (CID 134793222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).