1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C26H27N3OS — CID 14228342

IUPAC1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCSCC3)c3ccccc13)O2
InChIInChI=1S/C26H27N3OS/c1-25(2)20-10-6-7-11-21(20)28(3)26(25)17-27-24-19-9-5-4-8-18(19)22(16-23(24)30-26)29-12-14-31-15-13-29/h4-11,16-17H,12-15H2,1-3H3
InChIKeyANLXBOYEDMKYKK-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.61
Rot. Bonds1

About 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 14228342) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID14228342
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCSCC3)c3ccccc13)O2
InChIInChI=1S/C26H27N3OS/c1-25(2)20-10-6-7-11-21(20)28(3)26(25)17-27-24-19-9-5-4-8-18(19)22(16-23(24)30-26)29-12-14-31-15-13-29/h4-11,16-17H,12-15H2,1-3H3
InChIKeyANLXBOYEDMKYKK-UHFFFAOYSA-N
XLogP5.61
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 14228342) is 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCSCC3)c3ccccc13)O2.
What is the InChIKey of 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is ANLXBOYEDMKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-25(2)20-10-6-7-11-21(20)28(3)26(25)17-27-24-19-9-5-4-8-18(19)22(16-23(24)30-26)29-12-14-31-15-13-29/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 429.59 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-6-thiomorpholin-4-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 14228342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).