4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine

C20H23N3O2S — CID 91614575

IUPAC4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(N2CCOCC2)c1
InChIInChI=1S/C20H23N3O2S/c1-3-15(22-9-11-24-12-10-22)13-16(4-1)25-17-6-7-18-19(14-17)26-21-20-5-2-8-23(18)20/h1,3-4,6-7,13-14,20-21H,2,5,8-12H2
InChIKeyWNJCGUAVALVNLQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.85
Rot. Bonds3

About 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine

4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine (PubChem CID 91614575) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine.

Molecular Properties

Compound Name4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
PubChem CID91614575
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine
SMILESc1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(N2CCOCC2)c1
InChIInChI=1S/C20H23N3O2S/c1-3-15(22-9-11-24-12-10-22)13-16(4-1)25-17-6-7-18-19(14-17)26-21-20-5-2-8-23(18)20/h1,3-4,6-7,13-14,20-21H,2,5,8-12H2
InChIKeyWNJCGUAVALVNLQ-UHFFFAOYSA-N
XLogP3.85
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(1,2,4-triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90986135
7-[3-(triazol-1-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 90879186
4-(3-sulfanyloxyphenyl)morpholine
CID 142914398
7-(3-bromophenoxy)-4-cyclopropyl-2,3-dihydro-1,2,4-benzothiadiazine
CID 123731738
[2-amino-5-(3-morpholin-4-ylphenoxy)phenyl]methylcarbamic acid
CID 68662271
1-[3-(4-fluorophenoxy)phenyl]-4-methylpiperidine
CID 141207492
4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
CID 171539670
4-(3-pent-4-ynoxyphenyl)morpholine
CID 71317266
4-(3-piperidin-4-ylphenyl)morpholine
CID 117368717
1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolidine
CID 168513072
methane;(3S)-3-methyl-4-(3-morpholin-4-ylphenyl)morpholine
CID 145463706
5-(4-fluorophenoxy)-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 59588900

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine?
The IUPAC name of 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine (CID 91614575) is 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine.
What is the SMILES notation for 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine?
The canonical SMILES for 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine is c1cc(Oc2ccc3c(c2)SNC2CCCN32)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine?
The InChIKey is WNJCGUAVALVNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-15(22-9-11-24-12-10-22)13-16(4-1)25-17-6-7-18-19(14-17)26-21-20-5-2-8-23(18)20/h1,3-4,6-7,13-14,20-21H,2,5,8-12H2.
What are the key properties of 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine?
4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine has a molecular weight of 369.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yloxy)phenyl]morpholine is sourced from PubChem (CID 91614575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).