CID 54754401

C28H24FN5O2S — CID 54754401

IUPAC—
SMILESCN1CC(c2ccc(F)cc2)C2(SC3=NCN(c4ccccc4)CN3C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H24FN5O2S/c1-32-15-22(18-11-13-19(29)14-12-18)28(27(32)21-9-5-6-10-23(21)31-24(27)35)25(36)34-17-33(16-30-26(34)37-28)20-7-3-2-4-8-20/h2-14,22H,15-17H2,1H3,(H,31,35)
InChIKeyFSZRBCCWAVULMN-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.81
Rot. Bonds2

About CID 54754401

CID 54754401 (PubChem CID 54754401) has the molecular formula C28H24FN5O2S and a molecular weight of 513.60 g/mol.

Molecular Properties

Compound NameCID 54754401
PubChem CID54754401
Molecular FormulaC28H24FN5O2S
Molecular Weight513.60 g/mol
Exact Mass513.16
IUPAC Name—
SMILESCN1CC(c2ccc(F)cc2)C2(SC3=NCN(c4ccccc4)CN3C2=O)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H24FN5O2S/c1-32-15-22(18-11-13-19(29)14-12-18)28(27(32)21-9-5-6-10-23(21)31-24(27)35)25(36)34-17-33(16-30-26(34)37-28)20-7-3-2-4-8-20/h2-14,22H,15-17H2,1H3,(H,31,35)
InChIKeyFSZRBCCWAVULMN-UHFFFAOYSA-N
XLogP3.81
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 54754401?
The IUPAC name of CID 54754401 (CID 54754401) is not available.
What is the SMILES notation for CID 54754401?
The canonical SMILES for CID 54754401 is CN1CC(c2ccc(F)cc2)C2(SC3=NCN(c4ccccc4)CN3C2=O)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 54754401?
The InChIKey is FSZRBCCWAVULMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2S/c1-32-15-22(18-11-13-19(29)14-12-18)28(27(32)21-9-5-6-10-23(21)31-24(27)35)25(36)34-17-33(16-30-26(34)37-28)20-7-3-2-4-8-20/h2-14,22H,15-17H2,1H3,(H,31,35).
What are the key properties of CID 54754401?
CID 54754401 has a molecular weight of 513.60 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54754401 is sourced from PubChem (CID 54754401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).