(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C19H21N3O2S — CID 98291832

IUPAC(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O2S/c23-18(15-10-12-1-2-13(15)9-12)20-14-3-4-16-17(11-14)25-19(21-16)22-5-7-24-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,23)/t12-,13-,15+/m0/s1
InChIKeyLXRJOSFAMHWTRU-KCQAQPDRSA-N
MW355.46 g/mol
LogP3.28
Rot. Bonds3

About (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98291832) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98291832
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H21N3O2S/c23-18(15-10-12-1-2-13(15)9-12)20-14-3-4-16-17(11-14)25-19(21-16)22-5-7-24-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,23)/t12-,13-,15+/m0/s1
InChIKeyLXRJOSFAMHWTRU-KCQAQPDRSA-N
XLogP3.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)morpholine-2-carboxamide;dihydrochloride
CID 119833487
3-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833449
N-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 4163586
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940783
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797130
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98291832) is (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LXRJOSFAMHWTRU-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18(15-10-12-1-2-13(15)9-12)20-14-3-4-16-17(11-14)25-19(21-16)22-5-7-24-8-6-22/h1-4,11-13,15H,5-10H2,(H,20,23)/t12-,13-,15+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).