3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine

C40H66N4OS2 — CID 155621672

IUPAC3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine
SMILESC1CCC2C(C1)SC1CCCCC1N2C1CC(C2CC(C3CC(N4C5CCCCC5SC5CCCCC54)C3)CC(C3NCON3)C2)C1
InChIInChI=1S/C40H66N4OS2/c1-5-13-36-32(9-1)43(33-10-2-6-14-37(33)46-36)30-20-27(21-30)25-17-26(19-29(18-25)40-41-24-45-42-40)28-22-31(23-28)44-34-11-3-7-15-38(34)47-39-16-8-4-12-35(39)44/h25-42H,1-24H2
InChIKeyUGDMAEGGVWBWGC-UHFFFAOYSA-N
MW683.13 g/mol
LogP8.33
Rot. Bonds5

About 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine

3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine (PubChem CID 155621672) has the molecular formula C40H66N4OS2 and a molecular weight of 683.13 g/mol. Its IUPAC name is 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine.

Molecular Properties

Compound Name3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine
PubChem CID155621672
Molecular FormulaC40H66N4OS2
Molecular Weight683.13 g/mol
Exact Mass682.47
IUPAC Name3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine
SMILESC1CCC2C(C1)SC1CCCCC1N2C1CC(C2CC(C3CC(N4C5CCCCC5SC5CCCCC54)C3)CC(C3NCON3)C2)C1
InChIInChI=1S/C40H66N4OS2/c1-5-13-36-32(9-1)43(33-10-2-6-14-37(33)46-36)30-20-27(21-30)25-17-26(19-29(18-25)40-41-24-45-42-40)28-22-31(23-28)44-34-11-3-7-15-38(34)47-39-16-8-4-12-35(39)44/h25-42H,1-24H2
InChIKeyUGDMAEGGVWBWGC-UHFFFAOYSA-N
XLogP8.33
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.13
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine?
The IUPAC name of 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine (CID 155621672) is 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine.
What is the SMILES notation for 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine?
The canonical SMILES for 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine is C1CCC2C(C1)SC1CCCCC1N2C1CC(C2CC(C3CC(N4C5CCCCC5SC5CCCCC54)C3)CC(C3NCON3)C2)C1.
What is the InChIKey of 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine?
The InChIKey is UGDMAEGGVWBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N4OS2/c1-5-13-36-32(9-1)43(33-10-2-6-14-37(33)46-36)30-20-27(21-30)25-17-26(19-29(18-25)40-41-24-45-42-40)28-22-31(23-28)44-34-11-3-7-15-38(34)47-39-16-8-4-12-35(39)44/h25-42H,1-24H2.
What are the key properties of 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine?
3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine has a molecular weight of 683.13 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[3-(1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenothiazin-10-yl)cyclobutyl]cyclohexyl]-1,2,4-oxadiazolidine is sourced from PubChem (CID 155621672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).