(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C18H15BrN2O3S — CID 124833597

IUPAC(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C18H15BrN2O3S/c19-14-9-6-10-13(17(23)24-15(10)14)12(9)16(22)21-18-20-11(7-25-18)8-4-2-1-3-5-8/h1-5,7,9-10,12-15H,6H2,(H,20,21,22)/t9-,10-,12-,13-,14-,15+/m1/s1
InChIKeyDQQARWQWHGCCLZ-ORIIPUBOSA-N
MW419.30 g/mol
LogP3.32
Rot. Bonds3

About (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124833597) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124833597
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C18H15BrN2O3S/c19-14-9-6-10-13(17(23)24-15(10)14)12(9)16(22)21-18-20-11(7-25-18)8-4-2-1-3-5-8/h1-5,7,9-10,12-15H,6H2,(H,20,21,22)/t9-,10-,12-,13-,14-,15+/m1/s1
InChIKeyDQQARWQWHGCCLZ-ORIIPUBOSA-N
XLogP3.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Related Compounds

(1R,2R,3S,6R,7R,9S)-2-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832170
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1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
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CID 2576249
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98208620
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 98423839
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
N-(4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylazetidine-3-carboxamide
CID 170709743
(1S,2R,3R,4S)-3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723247
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964
(4-phenyl-1,3-thiazol-2-yl)thiourea
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124833597) is (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br.
What is the InChIKey of (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is DQQARWQWHGCCLZ-ORIIPUBOSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c19-14-9-6-10-13(17(23)24-15(10)14)12(9)16(22)21-18-20-11(7-25-18)8-4-2-1-3-5-8/h1-5,7,9-10,12-15H,6H2,(H,20,21,22)/t9-,10-,12-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 419.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124833597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).