7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane

C21H25N3OS — CID 171553806

IUPAC7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
SMILESCCC.O=c1ccc2nc3ccc(N4CC5CCC(C4)N5)cc3sc-2c1
InChIInChI=1S/C18H17N3OS.C3H8/c22-14-4-6-16-18(8-14)23-17-7-13(3-5-15(17)20-16)21-9-11-1-2-12(10-21)19-11;1-3-2/h3-8,11-12,19H,1-2,9-10H2;3H2,1-2H3
InChIKeyJVWZQCWTQSSUBD-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.12
Rot. Bonds1

About 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane

7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane (PubChem CID 171553806) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane.

Molecular Properties

Compound Name7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
PubChem CID171553806
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
SMILESCCC.O=c1ccc2nc3ccc(N4CC5CCC(C4)N5)cc3sc-2c1
InChIInChI=1S/C18H17N3OS.C3H8/c22-14-4-6-16-18(8-14)23-17-7-13(3-5-15(17)20-16)21-9-11-1-2-12(10-21)19-11;1-3-2/h3-8,11-12,19H,1-2,9-10H2;3H2,1-2H3
InChIKeyJVWZQCWTQSSUBD-UHFFFAOYSA-N
XLogP4.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
CID 170982120
7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
CID 170982103
hexane;phenothiazin-3-one
CID 170982113
7-methylsulfanylphenothiazin-3-one
CID 86104223
7-(azetidin-1-yl)-2-propylphenothiazin-3-one
CID 134318200
7-piperidin-1-yl-2-propylphenothiazin-3-one
CID 134318187
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 154591714
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
3-(4-propan-2-ylphenyl)-3,8-diazabicyclo[3.2.1]octane
CID 170442503
2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenyl]ethynyl-trimethylsilane
CID 159647124
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400

Frequently Asked Questions

What is the IUPAC name of 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane?
The IUPAC name of 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane (CID 171553806) is 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane.
What is the SMILES notation for 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane?
The canonical SMILES for 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane is CCC.O=c1ccc2nc3ccc(N4CC5CCC(C4)N5)cc3sc-2c1.
What is the InChIKey of 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane?
The InChIKey is JVWZQCWTQSSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.C3H8/c22-14-4-6-16-18(8-14)23-17-7-13(3-5-15(17)20-16)21-9-11-1-2-12(10-21)19-11;1-3-2/h3-8,11-12,19H,1-2,9-10H2;3H2,1-2H3.
What are the key properties of 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane?
7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane has a molecular weight of 367.52 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane is sourced from PubChem (CID 171553806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).