CID 134805236

C27H33N5O3S — CID 134805236

IUPAC—
SMILESCC(C)c1ccc([S+](=O)([O-])N2CC(CNC(=O)c3cnn(C)c3)C3(CN(c4ccccc4)C3)C2)cc1
InChIInChI=1S/C27H33N5O3S/c1-20(2)21-9-11-25(12-10-21)36(34,35)32-16-23(14-28-26(33)22-13-29-30(3)15-22)27(19-32)17-31(18-27)24-7-5-4-6-8-24/h4-13,15,20,23H,14,16-19H2,1-3H3,(H-,28,33,34,35)
InChIKeyYHPKABWENRABAI-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.32
Rot. Bonds7

About CID 134805236

CID 134805236 (PubChem CID 134805236) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol.

Molecular Properties

Compound NameCID 134805236
PubChem CID134805236
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name—
SMILESCC(C)c1ccc([S+](=O)([O-])N2CC(CNC(=O)c3cnn(C)c3)C3(CN(c4ccccc4)C3)C2)cc1
InChIInChI=1S/C27H33N5O3S/c1-20(2)21-9-11-25(12-10-21)36(34,35)32-16-23(14-28-26(33)22-13-29-30(3)15-22)27(19-32)17-31(18-27)24-7-5-4-6-8-24/h4-13,15,20,23H,14,16-19H2,1-3H3,(H-,28,33,34,35)
InChIKeyYHPKABWENRABAI-UHFFFAOYSA-N
XLogP3.32
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.32
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 134805236?
The IUPAC name of CID 134805236 (CID 134805236) is not available.
What is the SMILES notation for CID 134805236?
The canonical SMILES for CID 134805236 is CC(C)c1ccc([S+](=O)([O-])N2CC(CNC(=O)c3cnn(C)c3)C3(CN(c4ccccc4)C3)C2)cc1.
What is the InChIKey of CID 134805236?
The InChIKey is YHPKABWENRABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-20(2)21-9-11-25(12-10-21)36(34,35)32-16-23(14-28-26(33)22-13-29-30(3)15-22)27(19-32)17-31(18-27)24-7-5-4-6-8-24/h4-13,15,20,23H,14,16-19H2,1-3H3,(H-,28,33,34,35).
What are the key properties of CID 134805236?
CID 134805236 has a molecular weight of 507.66 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805236 is sourced from PubChem (CID 134805236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).