4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine

C20H21N3O4S — CID 141407884

IUPAC4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C20H21N3O4S/c24-23(25)17-14-15(20-21-16-4-1-2-5-19(16)28-20)6-7-18(17)27-11-3-8-22-9-12-26-13-10-22/h1-2,4-7,14H,3,8-13H2
InChIKeyMQZMONQDICYQHS-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.97
Rot. Bonds7

About 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine

4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine (PubChem CID 141407884) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine
PubChem CID141407884
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1OCCCN1CCOCC1
InChIInChI=1S/C20H21N3O4S/c24-23(25)17-14-15(20-21-16-4-1-2-5-19(16)28-20)6-7-18(17)27-11-3-8-22-9-12-26-13-10-22/h1-2,4-7,14H,3,8-13H2
InChIKeyMQZMONQDICYQHS-UHFFFAOYSA-N
XLogP3.97
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
1-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346236
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
7-(3-morpholin-4-ylpropoxy)-6-nitroquinazolin-4-amine
CID 141038732
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
4-(2-morpholin-4-ylethoxy)-3-nitrobenzaldehyde
CID 23117913
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-(2-morpholin-4-ylethoxy)-3-nitrobenzonitrile
CID 59313895
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine (CID 141407884) is 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine is O=[N+]([O-])c1cc(-c2nc3ccccc3s2)ccc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine?
The InChIKey is MQZMONQDICYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-23(25)17-14-15(20-21-16-4-1-2-5-19(16)28-20)6-7-18(17)27-11-3-8-22-9-12-26-13-10-22/h1-2,4-7,14H,3,8-13H2.
What are the key properties of 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine?
4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine has a molecular weight of 399.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,3-benzothiazol-2-yl)-2-nitrophenoxy]propyl]morpholine is sourced from PubChem (CID 141407884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).