CID 134791442

C23H26N4O4S — CID 134791442

IUPAC—
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C23H26N4O4S/c1-14-22(15(2)31-26-14)32(28,29)27-12-10-19-20(11-13-27)24-23(17-4-5-17)25-21(19)16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyMCKKHFBUIIWNMD-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.64
Rot. Bonds5

About CID 134791442

CID 134791442 (PubChem CID 134791442) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol.

Molecular Properties

Compound NameCID 134791442
PubChem CID134791442
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name—
SMILESCOc1ccc(-c2nc(C3CC3)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1
InChIInChI=1S/C23H26N4O4S/c1-14-22(15(2)31-26-14)32(28,29)27-12-10-19-20(11-13-27)24-23(17-4-5-17)25-21(19)16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3
InChIKeyMCKKHFBUIIWNMD-UHFFFAOYSA-N
XLogP3.64
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 134791442?
The IUPAC name of CID 134791442 (CID 134791442) is not available.
What is the SMILES notation for CID 134791442?
The canonical SMILES for CID 134791442 is COc1ccc(-c2nc(C3CC3)nc3c2CCN([S+](=O)([O-])c2c(C)noc2C)CC3)cc1.
What is the InChIKey of CID 134791442?
The InChIKey is MCKKHFBUIIWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14-22(15(2)31-26-14)32(28,29)27-12-10-19-20(11-13-27)24-23(17-4-5-17)25-21(19)16-6-8-18(30-3)9-7-16/h6-9,17H,4-5,10-13H2,1-3H3.
What are the key properties of CID 134791442?
CID 134791442 has a molecular weight of 454.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791442 is sourced from PubChem (CID 134791442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).