CID 58197681

C25H26N2O3S — CID 58197681

IUPAC—
SMILESCN1C(=O)C2(NC1=S)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C25H26N2O3S/c1-27-22(28)25(26-23(27)31)20-14-19(29-15-16-6-7-16)8-9-21(20)30-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3,(H,26,31)
InChIKeyRMBVNWQLTYQLPM-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.73
Rot. Bonds3

About CID 58197681

CID 58197681 (PubChem CID 58197681) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol.

Molecular Properties

Compound NameCID 58197681
PubChem CID58197681
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name—
SMILESCN1C(=O)C2(NC1=S)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C25H26N2O3S/c1-27-22(28)25(26-23(27)31)20-14-19(29-15-16-6-7-16)8-9-21(20)30-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3,(H,26,31)
InChIKeyRMBVNWQLTYQLPM-UHFFFAOYSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197681?
The IUPAC name of CID 58197681 (CID 58197681) is not available.
What is the SMILES notation for CID 58197681?
The canonical SMILES for CID 58197681 is CN1C(=O)C2(NC1=S)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58197681?
The InChIKey is RMBVNWQLTYQLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-27-22(28)25(26-23(27)31)20-14-19(29-15-16-6-7-16)8-9-21(20)30-24(25)12-10-17-4-2-3-5-18(17)11-13-24/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3,(H,26,31).
What are the key properties of CID 58197681?
CID 58197681 has a molecular weight of 434.56 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197681 is sourced from PubChem (CID 58197681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).