CID 154664638

C21H24N5O3SSi — CID 154664638

IUPAC—
SMILESCCNC(=O)OCC1CC[C@]([Si])(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H24N5O3SSi/c1-2-22-20(28)29-11-13-6-7-21(31,10-13)16-9-17(26-25-16)24-18(27)8-14-4-3-5-15-19(14)30-12-23-15/h3-5,9,12-13H,2,6-8,10-11H2,1H3,(H,22,28)(H2,24,25,26,27)/t13?,21-/m1/s1
InChIKeyRAWUCHSHMLECIY-QUXALOBESA-N
MW454.61 g/mol
LogP3.11
Rot. Bonds7

About CID 154664638

CID 154664638 (PubChem CID 154664638) has the molecular formula C21H24N5O3SSi and a molecular weight of 454.61 g/mol.

Molecular Properties

Compound NameCID 154664638
PubChem CID154664638
Molecular FormulaC21H24N5O3SSi
Molecular Weight454.61 g/mol
Exact Mass454.14
IUPAC Name—
SMILESCCNC(=O)OCC1CC[C@]([Si])(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1
InChIInChI=1S/C21H24N5O3SSi/c1-2-22-20(28)29-11-13-6-7-21(31,10-13)16-9-17(26-25-16)24-18(27)8-14-4-3-5-15-19(14)30-12-23-15/h3-5,9,12-13H,2,6-8,10-11H2,1H3,(H,22,28)(H2,24,25,26,27)/t13?,21-/m1/s1
InChIKeyRAWUCHSHMLECIY-QUXALOBESA-N
XLogP3.11
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154664638?
The IUPAC name of CID 154664638 (CID 154664638) is not available.
What is the SMILES notation for CID 154664638?
The canonical SMILES for CID 154664638 is CCNC(=O)OCC1CC[C@]([Si])(c2cc(NC(=O)Cc3cccc4ncsc34)n[nH]2)C1.
What is the InChIKey of CID 154664638?
The InChIKey is RAWUCHSHMLECIY-QUXALOBESA-N. The full InChI is InChI=1S/C21H24N5O3SSi/c1-2-22-20(28)29-11-13-6-7-21(31,10-13)16-9-17(26-25-16)24-18(27)8-14-4-3-5-15-19(14)30-12-23-15/h3-5,9,12-13H,2,6-8,10-11H2,1H3,(H,22,28)(H2,24,25,26,27)/t13?,21-/m1/s1.
What are the key properties of CID 154664638?
CID 154664638 has a molecular weight of 454.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154664638 is sourced from PubChem (CID 154664638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).