(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide

C13H15Br3N2OS — CID 11887479

IUPAC(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1nccs1)[C@@H]2Br
InChIInChI=1S/C13H15Br3N2OS/c1-11(2)12(8(15)16)3-4-13(11,7(12)14)9(19)18-10-17-5-6-20-10/h5-8H,3-4H2,1-2H3,(H,17,18,19)/t7-,12-,13+/m1/s1
InChIKeyMLAXNGBDVHHWPH-BLBGDKDGSA-N
MW487.06 g/mol
LogP4.77
Rot. Bonds3

About (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide

(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 11887479) has the molecular formula C13H15Br3N2OS and a molecular weight of 487.06 g/mol. Its IUPAC name is (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID11887479
Molecular FormulaC13H15Br3N2OS
Molecular Weight487.06 g/mol
Exact Mass483.85
IUPAC Name(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1nccs1)[C@@H]2Br
InChIInChI=1S/C13H15Br3N2OS/c1-11(2)12(8(15)16)3-4-13(11,7(12)14)9(19)18-10-17-5-6-20-10/h5-8H,3-4H2,1-2H3,(H,17,18,19)/t7-,12-,13+/m1/s1
InChIKeyMLAXNGBDVHHWPH-BLBGDKDGSA-N
XLogP4.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide (CID 11887479) is (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@]2(C(Br)Br)CC[C@@]1(C(=O)Nc1nccs1)[C@@H]2Br.
What is the InChIKey of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is MLAXNGBDVHHWPH-BLBGDKDGSA-N. The full InChI is InChI=1S/C13H15Br3N2OS/c1-11(2)12(8(15)16)3-4-13(11,7(12)14)9(19)18-10-17-5-6-20-10/h5-8H,3-4H2,1-2H3,(H,17,18,19)/t7-,12-,13+/m1/s1.
What are the key properties of (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide?
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 487.06 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 11887479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).