4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

C19H26N4O5S — CID 172688901

IUPAC4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCOc1ccc(N2CCOCC2)c2sc(N)nc12.O=C(O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N3O2S.C7H11NO3/c1-16-9-3-2-8(15-4-6-17-7-5-15)11-10(9)14-12(13)18-11;9-7(10)8-3-5-1-2-6(4-8)11-5/h2-3H,4-7H2,1H3,(H2,13,14);5-6H,1-4H2,(H,9,10)
InChIKeyBKEOPTWMPFLMMJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.25
Rot. Bonds2

About 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid

4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 172688901) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID172688901
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCOc1ccc(N2CCOCC2)c2sc(N)nc12.O=C(O)N1CC2CCC(C1)O2
InChIInChI=1S/C12H15N3O2S.C7H11NO3/c1-16-9-3-2-8(15-4-6-17-7-5-15)11-10(9)14-12(13)18-11;9-7(10)8-3-5-1-2-6(4-8)11-5/h2-3H,4-7H2,1H3,(H2,13,14);5-6H,1-4H2,(H,9,10)
InChIKeyBKEOPTWMPFLMMJ-UHFFFAOYSA-N
XLogP2.25
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283121
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
2-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 161378597
4-(2-amino-4-methoxy-1,3-benzothiazol-7-yl)-1-methylpiperazin-2-one
CID 22015741
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
7-morpholin-4-yl-4-phenylmethoxy-1,3-benzothiazol-2-amine
CID 22283202
(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
2-amino-7-morpholin-4-yl-1,3-benzothiazole-4-carbaldehyde
CID 142244602
4-methoxy-7-morpholin-4-yl-N-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 21137064
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
CID 163815671

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 172688901) is 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is COc1ccc(N2CCOCC2)c2sc(N)nc12.O=C(O)N1CC2CCC(C1)O2.
What is the InChIKey of 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is BKEOPTWMPFLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S.C7H11NO3/c1-16-9-3-2-8(15-4-6-17-7-5-15)11-10(9)14-12(13)18-11;9-7(10)8-3-5-1-2-6(4-8)11-5/h2-3H,4-7H2,1H3,(H2,13,14);5-6H,1-4H2,(H,9,10).
What are the key properties of 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid?
4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-amine;8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 172688901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).