CID 138750361

C25H32F2N2O3S — CID 138750361

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3(F)F)cc1C21NC(=S)N(C(C)C)CC1=O
InChIInChI=1S/C25H32F2N2O3S/c1-15(2)29-13-21(30)25(28-22(29)33)20-10-19(32-14-17-12-24(17,26)27)5-4-16(20)11-23(25)8-6-18(31-3)7-9-23/h4-5,10,15,17-18H,6-9,11-14H2,1-3H3,(H,28,33)
InChIKeyWAJBRZSHFDILQM-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.22
Rot. Bonds5

About CID 138750361

CID 138750361 (PubChem CID 138750361) has the molecular formula C25H32F2N2O3S and a molecular weight of 478.61 g/mol.

Molecular Properties

Compound NameCID 138750361
PubChem CID138750361
Molecular FormulaC25H32F2N2O3S
Molecular Weight478.61 g/mol
Exact Mass478.21
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCC3CC3(F)F)cc1C21NC(=S)N(C(C)C)CC1=O
InChIInChI=1S/C25H32F2N2O3S/c1-15(2)29-13-21(30)25(28-22(29)33)20-10-19(32-14-17-12-24(17,26)27)5-4-16(20)11-23(25)8-6-18(31-3)7-9-23/h4-5,10,15,17-18H,6-9,11-14H2,1-3H3,(H,28,33)
InChIKeyWAJBRZSHFDILQM-UHFFFAOYSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.22
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 138750361?
The IUPAC name of CID 138750361 (CID 138750361) is not available.
What is the SMILES notation for CID 138750361?
The canonical SMILES for CID 138750361 is COC1CCC2(CC1)Cc1ccc(OCC3CC3(F)F)cc1C21NC(=S)N(C(C)C)CC1=O.
What is the InChIKey of CID 138750361?
The InChIKey is WAJBRZSHFDILQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O3S/c1-15(2)29-13-21(30)25(28-22(29)33)20-10-19(32-14-17-12-24(17,26)27)5-4-16(20)11-23(25)8-6-18(31-3)7-9-23/h4-5,10,15,17-18H,6-9,11-14H2,1-3H3,(H,28,33).
What are the key properties of CID 138750361?
CID 138750361 has a molecular weight of 478.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138750361 is sourced from PubChem (CID 138750361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).