(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C22H24BrN3O2S — CID 98045828

IUPAC(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H24BrN3O2S/c1-5-26-21(29)25-19-15-11-14(23)7-9-17(15)28-22(26,4)18(19)20(27)24-16-8-6-12(2)10-13(16)3/h6-11,18-19H,5H2,1-4H3,(H,24,27)(H,25,29)/t18-,19+,22+/m0/s1
InChIKeyLCNULEUZETYHOQ-NNMXDRDESA-N
MW474.42 g/mol
LogP4.68
Rot. Bonds3

About (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045828) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045828
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H24BrN3O2S/c1-5-26-21(29)25-19-15-11-14(23)7-9-17(15)28-22(26,4)18(19)20(27)24-16-8-6-12(2)10-13(16)3/h6-11,18-19H,5H2,1-4H3,(H,24,27)(H,25,29)/t18-,19+,22+/m0/s1
InChIKeyLCNULEUZETYHOQ-NNMXDRDESA-N
XLogP4.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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Related Compounds

(1S,9R,13R)-4-chloro-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045814
(1R,9S,13S)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99947595
4-bromo-N-(2,4-dimethylphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4250472
(1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045824
(1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98197106
10-(4-bromophenyl)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4250466
N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5225054
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694169
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 93191984
(1R,9R,13R)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694147
N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3592406
(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045682

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045828) is (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCN1C(=S)N[C@@H]2c3cc(Br)ccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is LCNULEUZETYHOQ-NNMXDRDESA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-5-26-21(29)25-19-15-11-14(23)7-9-17(15)28-22(26,4)18(19)20(27)24-16-8-6-12(2)10-13(16)3/h6-11,18-19H,5H2,1-4H3,(H,24,27)(H,25,29)/t18-,19+,22+/m0/s1.
What are the key properties of (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98045828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).